3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide

C30H31Cl3N2O2 — CID 10507025

IUPAC3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC2(CC1)OCc1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C30H31Cl3N2O2/c1-34(29(36)22-6-4-7-25(31)17-22)19-23(21-9-10-27(32)28(33)18-21)11-14-35-15-12-30(13-16-35)26-8-3-2-5-24(26)20-37-30/h2-10,17-18,23H,11-16,19-20H2,1H3
InChIKeyZQPGEZJJGNVIIP-UHFFFAOYSA-N
MW557.95 g/mol
LogP7.41
Rot. Bonds7

About 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide

3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide (PubChem CID 10507025) has the molecular formula C30H31Cl3N2O2 and a molecular weight of 557.95 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
PubChem CID10507025
Molecular FormulaC30H31Cl3N2O2
Molecular Weight557.95 g/mol
Exact Mass556.15
IUPAC Name3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC2(CC1)OCc1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C30H31Cl3N2O2/c1-34(29(36)22-6-4-7-25(31)17-22)19-23(21-9-10-27(32)28(33)18-21)11-14-35-15-12-30(13-16-35)26-8-3-2-5-24(26)20-37-30/h2-10,17-18,23H,11-16,19-20H2,1H3
InChIKeyZQPGEZJJGNVIIP-UHFFFAOYSA-N
XLogP7.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.95
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 10602172
3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 18392640
N-[2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 19366950
N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
CID 54074425
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid
CID 11534823
N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639
N-[2-(3,4-dichlorophenyl)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 19029155
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 22903706
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 67760504
N-[2-(3,4-dichlorophenyl)-4-[1-(2,2-dimethylpropanoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-N,3,5-trimethylbenzamide
CID 19366958
1-[3-(3,4-dichlorophenyl)-4-[(3-methoxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739700

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide (CID 10507025) is 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide is CN(CC(CCN1CCC2(CC1)OCc1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide?
The InChIKey is ZQPGEZJJGNVIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N2O2/c1-34(29(36)22-6-4-7-25(31)17-22)19-23(21-9-10-27(32)28(33)18-21)11-14-35-15-12-30(13-16-35)26-8-3-2-5-24(26)20-37-30/h2-10,17-18,23H,11-16,19-20H2,1H3.
What are the key properties of 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide?
3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide has a molecular weight of 557.95 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide is sourced from PubChem (CID 10507025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).