2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C29H32Cl2N2O3 — CID 67674197

IUPAC2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCOc1ccc([C@@H](CN2CCCC2)N(C)C(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C29H32Cl2N2O3/c1-32(26(19-33-16-4-5-17-33)25-15-14-24(35-2)18-27(25)36-3)29(34)28(20-6-10-22(30)11-7-20)21-8-12-23(31)13-9-21/h6-15,18,26,28H,4-5,16-17,19H2,1-3H3/t26-/m1/s1
InChIKeyMDROYEKVVYXHFX-AREMUKBSSA-N
MW527.49 g/mol
LogP6.44
Rot. Bonds9

About 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 67674197) has the molecular formula C29H32Cl2N2O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID67674197
Molecular FormulaC29H32Cl2N2O3
Molecular Weight527.49 g/mol
Exact Mass526.18
IUPAC Name2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCOc1ccc([C@@H](CN2CCCC2)N(C)C(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C29H32Cl2N2O3/c1-32(26(19-33-16-4-5-17-33)25-15-14-24(35-2)18-27(25)36-3)29(34)28(20-6-10-22(30)11-7-20)21-8-12-23(31)13-9-21/h6-15,18,26,28H,4-5,16-17,19H2,1-3H3/t26-/m1/s1
InChIKeyMDROYEKVVYXHFX-AREMUKBSSA-N
XLogP6.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
CID 67672903
1-[2-chloro-2-(2,4-dimethoxyphenyl)ethyl]piperidine
CID 82215428
1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-(2,4-dimethoxyphenyl)-N-methyl-2-pyrrolidin-1-ylethanamine
CID 19439911
N-[1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-2,2-diphenylacetamide
CID 121348094
N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylpropanamide
CID 67673124
2-(6-chlorospiro[chromene-2,4'-piperidine]-1'-yl)-1-(2,4-dimethoxyphenyl)ethanol
CID 110222646
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 82120406
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
1-[1-(2,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-2-methylpiperazine
CID 112539814
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327
1-(3-chloro-4-methoxyphenyl)-2-piperidin-1-ylethanol
CID 82123734

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 67674197) is 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide is COc1ccc([C@@H](CN2CCCC2)N(C)C(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is MDROYEKVVYXHFX-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32Cl2N2O3/c1-32(26(19-33-16-4-5-17-33)25-15-14-24(35-2)18-27(25)36-3)29(34)28(20-6-10-22(30)11-7-20)21-8-12-23(31)13-9-21/h6-15,18,26,28H,4-5,16-17,19H2,1-3H3/t26-/m1/s1.
What are the key properties of 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 527.49 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 67674197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).