4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate

C107H120ClN15O37 — CID 157352447

About 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate

4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate (PubChem CID 157352447) has the molecular formula C107H120ClN15O37 and a molecular weight of 2243.66 g/mol. Its IUPAC name is 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

• Compound Name: 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate
• PubChem CID: 157352447
• Molecular Formula: C107H120ClN15O37
• Molecular Weight: 2243.66 g/mol
• Exact Mass: 2241.77
• IUPAC Name: 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1OC.NC(=NC(=O)OC1COCOC1)c1ccc(N)cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COCOC1.OC1COCOC1.[H]/N=C(\N)c1ccc(N)cc1.[H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
• InChI: InChI=1S/C39H43N5O11.C27H30N2O8.C12H15N3O4.C11H11NO7.C7H4ClNO4.C7H9N3.C4H8O3/c1-6-24-15-30(35(45)42-26-11-9-25(10-12-26)34(40)44-39(49)55-27-18-51-20-52-19-27)29(16-32(24)50-5)28-13-14-31(36(46)41-17-23-7-8-23)43-33(28)38(48)54-22(4)53-37(47)21(2)3;1-6-17-11-20(25(31)32)19(12-22(17)35-5)18-9-10-21(24(30)28-13-16-7-8-16)29-23(18)27(34)37-15(4)36-26(33)14(2)3;13-9-3-1-8(2-4-9)11(14)15-12(16)19-10-5-17-7-18-6-10;13-11(19-10-5-16-7-17-6-10)18-9-3-1-8(2-4-9)12(14)15;8-7(10)13-6-3-1-5(2-4-6)9(11)12;8-6-3-1-5(2-4-6)7(9)10;5-4-1-6-3-7-2-4/h6,9-16,21-23,27H,1,7-8,17-20H2,2-5H3,(H,41,46)(H,42,45)(H2,40,44,49);6,9-12,14-16H,1,7-8,13H2,2-5H3,(H,28,30)(H,31,32);1-4,10H,5-7,13H2,(H2,14,15,16);1-4,10H,5-7H2;1-4H;1-4H,8H2,(H3,9,10);4-5H,1-3H2
• InChIKey: BHRRLNMTKIVBOC-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 744.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 33
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2243.66
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate?

The IUPAC name of 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate (CID 157352447) is 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate.

What is the SMILES notation for 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate?

The canonical SMILES for 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1OC.NC(=NC(=O)OC1COCOC1)c1ccc(N)cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1COCOC1.OC1COCOC1.[H]/N=C(\N)c1ccc(N)cc1.[H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.

What is the InChIKey of 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate?

The InChIKey is BHRRLNMTKIVBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O11.C27H30N2O8.C12H15N3O4.C11H11NO7.C7H4ClNO4.C7H9N3.C4H8O3/c1-6-24-15-30(35(45)42-26-11-9-25(10-12-26)34(40)44-39(49)55-27-18-51-20-52-19-27)29(16-32(24)50-5)28-13-14-31(36(46)41-17-23-7-8-23)43-33(28)38(48)54-22(4)53-37(47)21(2)3;1-6-17-11-20(25(31)32)19(12-22(17)35-5)18-9-10-21(24(30)28-13-16-7-8-16)29-23(18)27(34)37-15(4)36-26(33)14(2)3;13-9-3-1-8(2-4-9)11(14)15-12(16)19-10-5-17-7-18-6-10;13-11(19-10-5-16-7-17-6-10)18-9-3-1-8(2-4-9)12(14)15;8-7(10)13-6-3-1-5(2-4-6)9(11)12;8-6-3-1-5(2-4-6)7(9)10;5-4-1-6-3-7-2-4/h6,9-16,21-23,27H,1,7-8,17-20H2,2-5H3,(H,41,46)(H,42,45)(H2,40,44,49);6,9-12,14-16H,1,7-8,13H2,2-5H3,(H,28,30)(H,31,32);1-4,10H,5-7,13H2,(H2,14,15,16);1-4,10H,5-7H2;1-4H;1-4H,8H2,(H3,9,10);4-5H,1-3H2.

What are the key properties of 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate?

4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate has a molecular weight of 2243.66 g/mol, XLogP of 13.06, 33 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzenecarboximidamide;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;1,3-dioxan-5-ol;1,3-dioxan-5-yl N-[amino-(4-aminophenyl)methylidene]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 157352447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).