[1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone

C27H42Cl2N4O — CID 154458634

IUPAC[1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone
SMILESCNCC(CCN1CCC(C(=O)N2CCCCC2)(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H42Cl2N4O/c1-30-21-23(22-8-9-24(28)25(29)20-22)10-17-31-18-11-27(12-19-31,33-15-6-3-7-16-33)26(34)32-13-4-2-5-14-32/h8-9,20,23,30H,2-7,10-19,21H2,1H3
InChIKeyRLPXXUSCVBULNN-UHFFFAOYSA-N
MW509.57 g/mol
LogP5.02
Rot. Bonds8

About [1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone

[1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 154458634) has the molecular formula C27H42Cl2N4O and a molecular weight of 509.57 g/mol. Its IUPAC name is [1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone
PubChem CID154458634
Molecular FormulaC27H42Cl2N4O
Molecular Weight509.57 g/mol
Exact Mass508.27
IUPAC Name[1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone
SMILESCNCC(CCN1CCC(C(=O)N2CCCCC2)(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H42Cl2N4O/c1-30-21-23(22-8-9-24(28)25(29)20-22)10-17-31-18-11-27(12-19-31,33-15-6-3-7-16-33)26(34)32-13-4-2-5-14-32/h8-9,20,23,30H,2-7,10-19,21H2,1H3
InChIKeyRLPXXUSCVBULNN-UHFFFAOYSA-N
XLogP5.02
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyridine-4-carboxamide
CID 24738557
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-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24738390
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-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide
CID 154213413
1-[3-(3,4-dichlorophenyl)-4-[(3-methoxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739700
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide
CID 24738393
1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol
CID 11349677

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone (CID 154458634) is [1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone is CNCC(CCN1CCC(C(=O)N2CCCCC2)(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is RLPXXUSCVBULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42Cl2N4O/c1-30-21-23(22-8-9-24(28)25(29)20-22)10-17-31-18-11-27(12-19-31,33-15-6-3-7-16-33)26(34)32-13-4-2-5-14-32/h8-9,20,23,30H,2-7,10-19,21H2,1H3.
What are the key properties of [1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone?
[1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 509.57 g/mol, XLogP of 5.02, 8 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-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 154458634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).