1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C30H42ClN5O2 — CID 70695892

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 70695892) has the molecular formula C30H42ClN5O2 and a molecular weight of 540.15 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 70695892
• Molecular Formula: C30H42ClN5O2
• Molecular Weight: 540.15 g/mol
• Exact Mass: 539.30
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CCC(CNc3cc(C)ccn3)CC2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C30H42ClN5O2/c1-22-7-12-32-29(19-22)33-21-25-8-15-34(16-9-25)13-4-14-36(27-6-5-23(2)28(31)20-27)30(38)26-10-17-35(18-11-26)24(3)37/h5-7,12,19-20,25-26H,4,8-11,13-18,21H2,1-3H3,(H,32,33)
• InChIKey: NJXHXZFCLWKLTJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.15
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 70695892) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(CNc3cc(C)ccn3)CC2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is NJXHXZFCLWKLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN5O2/c1-22-7-12-32-29(19-22)33-21-25-8-15-34(16-9-25)13-4-14-36(27-6-5-23(2)28(31)20-27)30(38)26-10-17-35(18-11-26)24(3)37/h5-7,12,19-20,25-26H,4,8-11,13-18,21H2,1-3H3,(H,32,33).

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 540.15 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 70695892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).