1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

C30H38Cl2N4O3 — CID 22903706

IUPAC1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
SMILESCNC(=O)C1(N2CCCCC2=O)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H38Cl2N4O3/c1-33-29(39)30(36-16-7-6-10-27(36)37)14-18-35(19-15-30)17-13-24(23-11-12-25(31)26(32)20-23)21-34(2)28(38)22-8-4-3-5-9-22/h3-5,8-9,11-12,20,24H,6-7,10,13-19,21H2,1-2H3,(H,33,39)
InChIKeyXUCBCNBUVXRDFU-UHFFFAOYSA-N
MW573.57 g/mol
LogP4.83
Rot. Bonds9

About 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide (PubChem CID 22903706) has the molecular formula C30H38Cl2N4O3 and a molecular weight of 573.57 g/mol. Its IUPAC name is 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
PubChem CID22903706
Molecular FormulaC30H38Cl2N4O3
Molecular Weight573.57 g/mol
Exact Mass572.23
IUPAC Name1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
SMILESCNC(=O)C1(N2CCCCC2=O)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H38Cl2N4O3/c1-33-29(39)30(36-16-7-6-10-27(36)37)14-18-35(19-15-30)17-13-24(23-11-12-25(31)26(32)20-23)21-34(2)28(38)22-8-4-3-5-9-22/h3-5,8-9,11-12,20,24H,6-7,10,13-19,21H2,1-2H3,(H,33,39)
InChIKeyXUCBCNBUVXRDFU-UHFFFAOYSA-N
XLogP4.83
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide (CID 22903706) is 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide is CNC(=O)C1(N2CCCCC2=O)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The InChIKey is XUCBCNBUVXRDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O3/c1-33-29(39)30(36-16-7-6-10-27(36)37)14-18-35(19-15-30)17-13-24(23-11-12-25(31)26(32)20-23)21-34(2)28(38)22-8-4-3-5-9-22/h3-5,8-9,11-12,20,24H,6-7,10,13-19,21H2,1-2H3,(H,33,39).
What are the key properties of 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide has a molecular weight of 573.57 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 22903706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).