(3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine

C79H94N26O18 — CID 169431278

About (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine

(3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine (PubChem CID 169431278) has the molecular formula C79H94N26O18 and a molecular weight of 1695.78 g/mol. Its IUPAC name is (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine.

Molecular Properties

• Compound Name: (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine
• PubChem CID: 169431278
• Molecular Formula: C79H94N26O18
• Molecular Weight: 1695.78 g/mol
• Exact Mass: 1694.72
• IUPAC Name: (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine
• SMILES: Nc1ccc(C(=O)N2CCCCC2)cc1N.Nc1ccc(CN2CCCCC2)cc1N.Nc1cn[nH]c1-c1nc2ccc(CN3CCCCC3)cc2[nH]1.O=C(O)c1[nH]ncc1[N+](=O)[O-].O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.O=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1CCCCC1.O=[N+]([O-])c1cn[nH]c1-c1nc2ccc(CN3CCCCC3)cc2[nH]1
• InChI: InChI=1S/C16H18N6O2.C16H20N6.C12H13N3O5.C12H17N3O.C12H19N3.C7H4N2O6.C4H3N3O4/c23-22(24)14-9-17-20-15(14)16-18-12-5-4-11(8-13(12)19-16)10-21-6-2-1-3-7-21;17-12-9-18-21-15(12)16-19-13-5-4-11(8-14(13)20-16)10-22-6-2-1-3-7-22;16-12(13-6-2-1-3-7-13)9-4-5-10(14(17)18)11(8-9)15(19)20;13-10-5-4-9(8-11(10)14)12(16)15-6-2-1-3-7-15;13-11-5-4-10(8-12(11)14)9-15-6-2-1-3-7-15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;8-4(9)3-2(7(10)11)1-5-6-3/h4-5,8-9H,1-3,6-7,10H2,(H,17,20)(H,18,19);4-5,8-9H,1-3,6-7,10,17H2,(H,18,21)(H,19,20);4-5,8H,1-3,6-7H2;4-5,8H,1-3,6-7,13-14H2;4-5,8H,1-3,6-7,9,13-14H2;1-3H,(H,10,11);1H,(H,5,6)(H,8,9)
• InChIKey: XHQBJEWSZYXUHB-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 657.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.78
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine?

The IUPAC name of (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine (CID 169431278) is (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine.

What is the SMILES notation for (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine?

The canonical SMILES for (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine is Nc1ccc(C(=O)N2CCCCC2)cc1N.Nc1ccc(CN2CCCCC2)cc1N.Nc1cn[nH]c1-c1nc2ccc(CN3CCCCC3)cc2[nH]1.O=C(O)c1[nH]ncc1[N+](=O)[O-].O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.O=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1CCCCC1.O=[N+]([O-])c1cn[nH]c1-c1nc2ccc(CN3CCCCC3)cc2[nH]1.

What is the InChIKey of (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine?

The InChIKey is XHQBJEWSZYXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2.C16H20N6.C12H13N3O5.C12H17N3O.C12H19N3.C7H4N2O6.C4H3N3O4/c23-22(24)14-9-17-20-15(14)16-18-12-5-4-11(8-13(12)19-16)10-21-6-2-1-3-7-21;17-12-9-18-21-15(12)16-19-13-5-4-11(8-14(13)20-16)10-22-6-2-1-3-7-22;16-12(13-6-2-1-3-7-13)9-4-5-10(14(17)18)11(8-9)15(19)20;13-10-5-4-9(8-11(10)14)12(16)15-6-2-1-3-7-15;13-11-5-4-10(8-12(11)14)9-15-6-2-1-3-7-15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;8-4(9)3-2(7(10)11)1-5-6-3/h4-5,8-9H,1-3,6-7,10H2,(H,17,20)(H,18,19);4-5,8-9H,1-3,6-7,10,17H2,(H,18,21)(H,19,20);4-5,8H,1-3,6-7H2;4-5,8H,1-3,6-7,13-14H2;4-5,8H,1-3,6-7,9,13-14H2;1-3H,(H,10,11);1H,(H,5,6)(H,8,9).

What are the key properties of (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine?

(3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine has a molecular weight of 1695.78 g/mol, XLogP of 12.03, 18 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-diaminophenyl)-piperidin-1-ylmethanone;3,4-dinitrobenzoic acid;(3,4-dinitrophenyl)-piperidin-1-ylmethanone;4-nitro-1H-pyrazole-5-carboxylic acid;2-(4-nitro-1H-pyrazol-5-yl)-6-(piperidin-1-ylmethyl)-1H-benzimidazole;4-(piperidin-1-ylmethyl)benzene-1,2-diamine;5-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine is sourced from PubChem (CID 169431278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).