2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide

C31H42Cl2N4O2 — CID 90785998

IUPAC2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide
SMILESCN(C)C(=O)C1(CCC(CNCC(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CCCCN1C1CCNCC1
InChIInChI=1S/C31H42Cl2N4O2/c1-36(2)30(39)31(15-6-7-19-37(31)26-13-17-34-18-14-26)16-12-25(24-10-11-27(32)28(33)20-24)21-35-22-29(38)23-8-4-3-5-9-23/h3-5,8-11,20,25-26,34-35H,6-7,12-19,21-22H2,1-2H3
InChIKeyHREWTBGIWSOBBO-UHFFFAOYSA-N
MW573.61 g/mol
LogP5.39
Rot. Bonds11

About 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide

2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide (PubChem CID 90785998) has the molecular formula C31H42Cl2N4O2 and a molecular weight of 573.61 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide
PubChem CID90785998
Molecular FormulaC31H42Cl2N4O2
Molecular Weight573.61 g/mol
Exact Mass572.27
IUPAC Name2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide
SMILESCN(C)C(=O)C1(CCC(CNCC(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CCCCN1C1CCNCC1
InChIInChI=1S/C31H42Cl2N4O2/c1-36(2)30(39)31(15-6-7-19-37(31)26-13-17-34-18-14-26)16-12-25(24-10-11-27(32)28(33)20-24)21-35-22-29(38)23-8-4-3-5-9-23/h3-5,8-11,20,25-26,34-35H,6-7,12-19,21-22H2,1-2H3
InChIKeyHREWTBGIWSOBBO-UHFFFAOYSA-N
XLogP5.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide with MolForge

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Related Compounds

4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91528650
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91110582
1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24737772
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91514823
N-[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-2-yl]butyl]-N-methylpyrazine-2-carboxamide
CID 91598864
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide
CID 90874145
N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanyl-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 87739485
2-(3,4-dichlorophenyl)-N,N-dimethyl-2-piperidin-4-ylacetamide;hydrochloride
CID 71727884
(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 58970633
N-[(2S)-2-(3,4-dichlorophenyl)-4-oxo-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N-methylbenzamide
CID 57167113
N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
CID 22137496
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide
CID 57051966

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide (CID 90785998) is 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide is CN(C)C(=O)C1(CCC(CNCC(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CCCCN1C1CCNCC1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide?
The InChIKey is HREWTBGIWSOBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2N4O2/c1-36(2)30(39)31(15-6-7-19-37(31)26-13-17-34-18-14-26)16-12-25(24-10-11-27(32)28(33)20-24)21-35-22-29(38)23-8-4-3-5-9-23/h3-5,8-11,20,25-26,34-35H,6-7,12-19,21-22H2,1-2H3.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide?
2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide has a molecular weight of 573.61 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide is sourced from PubChem (CID 90785998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).