N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

C58H83N9O3 — CID 172941568

About N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (PubChem CID 172941568) has the molecular formula C58H83N9O3 and a molecular weight of 954.36 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
• PubChem CID: 172941568
• Molecular Formula: C58H83N9O3
• Molecular Weight: 954.36 g/mol
• Exact Mass: 953.66
• IUPAC Name: N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
• SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(/C(N)=N/O)cc2)C2CCN(CCC(C)C)CC2)nc1.CCCCCc1ccc(C(=O)N(Cc2ccc(C#N)cc2)C2CCN(CCC(C)C)CC2)nc1
• InChI: InChI=1S/C29H43N5O2.C29H40N4O/c1-4-5-6-7-23-10-13-27(31-20-23)29(35)34(21-24-8-11-25(12-9-24)28(30)32-36)26-15-18-33(19-16-26)17-14-22(2)3;1-4-5-6-7-25-12-13-28(31-21-25)29(34)33(22-26-10-8-24(20-30)9-11-26)27-15-18-32(19-16-27)17-14-23(2)3/h8-13,20,22,26,36H,4-7,14-19,21H2,1-3H3,(H2,30,32);8-13,21,23,27H,4-7,14-19,22H2,1-3H3
• InChIKey: BRVXUPRZUKANIR-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 155.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.36
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (CID 172941568) is N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.

What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(/C(N)=N/O)cc2)C2CCN(CCC(C)C)CC2)nc1.CCCCCc1ccc(C(=O)N(Cc2ccc(C#N)cc2)C2CCN(CCC(C)C)CC2)nc1.

What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

The InChIKey is BRVXUPRZUKANIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O2.C29H40N4O/c1-4-5-6-7-23-10-13-27(31-20-23)29(35)34(21-24-8-11-25(12-9-24)28(30)32-36)26-15-18-33(19-16-26)17-14-22(2)3;1-4-5-6-7-25-12-13-28(31-21-25)29(34)33(22-26-10-8-24(20-30)9-11-26)27-15-18-32(19-16-27)17-14-23(2)3/h8-13,20,22,26,36H,4-7,14-19,21H2,1-3H3,(H2,30,32);8-13,21,23,27H,4-7,14-19,22H2,1-3H3.

What are the key properties of N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide has a molecular weight of 954.36 g/mol, XLogP of 10.90, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is sourced from PubChem (CID 172941568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).