6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione

C22H25ClN2O2 — CID 158306492

IUPAC6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione
SMILESNc1ccc(CCC(=O)CCC(=O)N2CCCC2c2ccccc2Cl)cc1
InChIInChI=1S/C22H25ClN2O2/c23-20-5-2-1-4-19(20)21-6-3-15-25(21)22(27)14-13-18(26)12-9-16-7-10-17(24)11-8-16/h1-2,4-5,7-8,10-11,21H,3,6,9,12-15,24H2
InChIKeyGVQZUHZRHNLMOB-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.57
Rot. Bonds7

About 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione

6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione (PubChem CID 158306492) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione.

Molecular Properties

Compound Name6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione
PubChem CID158306492
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione
SMILESNc1ccc(CCC(=O)CCC(=O)N2CCCC2c2ccccc2Cl)cc1
InChIInChI=1S/C22H25ClN2O2/c23-20-5-2-1-4-19(20)21-6-3-15-25(21)22(27)14-13-18(26)12-9-16-7-10-17(24)11-8-16/h1-2,4-5,7-8,10-11,21H,3,6,9,12-15,24H2
InChIKeyGVQZUHZRHNLMOB-UHFFFAOYSA-N
XLogP4.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 94080739
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
ethyl 2-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]acetate
CID 94610145
N-[4-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 87028050
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56816814
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopentylamino)ethanone
CID 60947722
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94627524
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674060
azetidin-3-yl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 124515538

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione?
The IUPAC name of 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione (CID 158306492) is 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione.
What is the SMILES notation for 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione?
The canonical SMILES for 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione is Nc1ccc(CCC(=O)CCC(=O)N2CCCC2c2ccccc2Cl)cc1.
What is the InChIKey of 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione?
The InChIKey is GVQZUHZRHNLMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c23-20-5-2-1-4-19(20)21-6-3-15-25(21)22(27)14-13-18(26)12-9-16-7-10-17(24)11-8-16/h1-2,4-5,7-8,10-11,21H,3,6,9,12-15,24H2.
What are the key properties of 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione?
6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione has a molecular weight of 384.91 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione is sourced from PubChem (CID 158306492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).