1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

C29H41Cl2N5O2 — CID 24738390

About 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 24738390) has the molecular formula C29H41Cl2N5O2 and a molecular weight of 562.59 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
• PubChem CID: 24738390
• Molecular Formula: C29H41Cl2N5O2
• Molecular Weight: 562.59 g/mol
• Exact Mass: 561.26
• IUPAC Name: 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
• SMILES: CN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2ccc[nH]2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C29H41Cl2N5O2/c1-33(2)28(38)29(36-15-5-4-6-16-36)12-18-35(19-13-29)17-11-23(22-9-10-24(30)25(31)20-22)21-34(3)27(37)26-8-7-14-32-26/h7-10,14,20,23,32H,4-6,11-13,15-19,21H2,1-3H3
• InChIKey: NBHODWMMSRZYNF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (CID 24738390) is 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is CN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2ccc[nH]2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

The InChIKey is NBHODWMMSRZYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41Cl2N5O2/c1-33(2)28(38)29(36-15-5-4-6-16-36)12-18-35(19-13-29)17-11-23(22-9-10-24(30)25(31)20-22)21-34(3)27(37)26-8-7-14-32-26/h7-10,14,20,23,32H,4-6,11-13,15-19,21H2,1-3H3.

What are the key properties of 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 562.59 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 24738390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).