N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide

C31H44Cl2N6O2 — CID 154213413

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide
SMILESCCN(CC)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2cnccn2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H44Cl2N6O2/c1-4-38(5-2)30(41)31(39-16-7-6-8-17-39)12-19-37(20-13-31)18-11-25(24-9-10-26(32)27(33)21-24)23-36(3)29(40)28-22-34-14-15-35-28/h9-10,14-15,21-22,25H,4-8,11-13,16-20,23H2,1-3H3
InChIKeyJAUIKJQCGKOGSO-UHFFFAOYSA-N
MW603.64 g/mol
LogP5.22
Rot. Bonds11

About N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide

N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide (PubChem CID 154213413) has the molecular formula C31H44Cl2N6O2 and a molecular weight of 603.64 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide
PubChem CID154213413
Molecular FormulaC31H44Cl2N6O2
Molecular Weight603.64 g/mol
Exact Mass602.29
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide
SMILESCCN(CC)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2cnccn2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H44Cl2N6O2/c1-4-38(5-2)30(41)31(39-16-7-6-8-17-39)12-19-37(20-13-31)18-11-25(24-9-10-26(32)27(33)21-24)23-36(3)29(40)28-22-34-14-15-35-28/h9-10,14-15,21-22,25H,4-8,11-13,16-20,23H2,1-3H3
InChIKeyJAUIKJQCGKOGSO-UHFFFAOYSA-N
XLogP5.22
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyridine-4-carboxamide
CID 24738557
1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 90919992
1-[4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739862
1-[3-(3,4-dichlorophenyl)-4-[(4-hydroxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740016
1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24738390
1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 122450291
1-[3-(3,4-dichlorophenyl)-4-[(3-methoxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739700
1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740018
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide
CID 24738393
1-[3-(3,4-dichlorophenyl)-4-[methyl-(4-oxochromene-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24738715
N-[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-2-yl]butyl]-N-methylpyrazine-2-carboxamide
CID 91598864
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide (CID 154213413) is N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide is CCN(CC)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2cnccn2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide?
The InChIKey is JAUIKJQCGKOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44Cl2N6O2/c1-4-38(5-2)30(41)31(39-16-7-6-8-17-39)12-19-37(20-13-31)18-11-25(24-9-10-26(32)27(33)21-24)23-36(3)29(40)28-22-34-14-15-35-28/h9-10,14-15,21-22,25H,4-8,11-13,16-20,23H2,1-3H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide?
N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 603.64 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 154213413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).