benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide

C105H142N12O7 — CID 172967396

About benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide

benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide (PubChem CID 172967396) has the molecular formula C105H142N12O7 and a molecular weight of 1684.37 g/mol. Its IUPAC name is benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide
• PubChem CID: 172967396
• Molecular Formula: C105H142N12O7
• Molecular Weight: 1684.37 g/mol
• Exact Mass: 1683.11
• IUPAC Name: benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide
• SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(-c3noc(-c4ccccc4)n3)cc2)C2CCN(CCC(C)C)CC2)cc1.CCCCCc1ccc(C(=O)N(Cc2ccc(/C(N)=N/O)cc2)C2CCN(CCC(C)C)CC2)cc1.CCCCCc1ccc(C(=O)N(Cc2ccc(C#N)cc2)C2CCN(CCC(C)C)CC2)cc1.CN.O=C(O)c1ccccc1
• InChI: InChI=1S/C37H46N4O2.C30H44N4O2.C30H41N3O.C7H6O2.CH5N/c1-4-5-7-10-29-13-19-33(20-14-29)37(42)41(34-22-25-40(26-23-34)24-21-28(2)3)27-30-15-17-31(18-16-30)35-38-36(43-39-35)32-11-8-6-9-12-32;1-4-5-6-7-24-8-14-27(15-9-24)30(35)34(22-25-10-12-26(13-11-25)29(31)32-36)28-17-20-33(21-18-28)19-16-23(2)3;1-4-5-6-7-25-12-14-28(15-13-25)30(34)33(23-27-10-8-26(22-31)9-11-27)29-17-20-32(21-18-29)19-16-24(2)3;8-7(9)6-4-2-1-3-5-6;1-2/h6,8-9,11-20,28,34H,4-5,7,10,21-27H2,1-3H3;8-15,23,28,36H,4-7,16-22H2,1-3H3,(H2,31,32);8-15,24,29H,4-7,16-21,23H2,1-3H3;1-5H,(H,8,9);2H2,1H3
• InChIKey: HFVOYPNKDSYVPO-UHFFFAOYSA-N
• XLogP: 21.36
• TPSA: 255.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.37
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide?

The IUPAC name of benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide (CID 172967396) is benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide.

What is the SMILES notation for benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide?

The canonical SMILES for benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3noc(-c4ccccc4)n3)cc2)C2CCN(CCC(C)C)CC2)cc1.CCCCCc1ccc(C(=O)N(Cc2ccc(/C(N)=N/O)cc2)C2CCN(CCC(C)C)CC2)cc1.CCCCCc1ccc(C(=O)N(Cc2ccc(C#N)cc2)C2CCN(CCC(C)C)CC2)cc1.CN.O=C(O)c1ccccc1.

What is the InChIKey of benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide?

The InChIKey is HFVOYPNKDSYVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O2.C30H44N4O2.C30H41N3O.C7H6O2.CH5N/c1-4-5-7-10-29-13-19-33(20-14-29)37(42)41(34-22-25-40(26-23-34)24-21-28(2)3)27-30-15-17-31(18-16-30)35-38-36(43-39-35)32-11-8-6-9-12-32;1-4-5-6-7-24-8-14-27(15-9-24)30(35)34(22-25-10-12-26(13-11-25)29(31)32-36)28-17-20-33(21-18-28)19-16-23(2)3;1-4-5-6-7-25-12-14-28(15-13-25)30(34)33(23-27-10-8-26(22-31)9-11-27)29-17-20-32(21-18-29)19-16-24(2)3;8-7(9)6-4-2-1-3-5-6;1-2/h6,8-9,11-20,28,34H,4-5,7,10,21-27H2,1-3H3;8-15,23,28,36H,4-7,16-22H2,1-3H3,(H2,31,32);8-15,24,29H,4-7,16-21,23H2,1-3H3;1-5H,(H,8,9);2H2,1H3.

What are the key properties of benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide?

benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide has a molecular weight of 1684.37 g/mol, XLogP of 21.36, 37 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide;methanamine;N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 172967396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).