1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one

C20H30ClN3O — CID 89265726

IUPAC1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(N(CC2CCC2)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C20H30ClN3O/c1-14(2)10-20(25)23-9-8-17(13-23)24(12-15-4-3-5-15)16-6-7-19(22)18(21)11-16/h6-7,11,14-15,17H,3-5,8-10,12-13,22H2,1-2H3
InChIKeyYGBMKPFSWAPLMP-UHFFFAOYSA-N
MW363.93 g/mol
LogP4.18
Rot. Bonds6

About 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one

1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 89265726) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID89265726
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(N(CC2CCC2)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C20H30ClN3O/c1-14(2)10-20(25)23-9-8-17(13-23)24(12-15-4-3-5-15)16-6-7-19(22)18(21)11-16/h6-7,11,14-15,17H,3-5,8-10,12-13,22H2,1-2H3
InChIKeyYGBMKPFSWAPLMP-UHFFFAOYSA-N
XLogP4.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
CID 89265747
[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 89265607
(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 89265603
1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone
CID 89265746
1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 89265753
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone
CID 89265758
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704005
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 71091549
2-amino-5-[cyclopropyl(cyclopropylmethyl)amino]benzoic acid
CID 64520831
2-chloro-4-[[(3S)-1-(3-methylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]amino]benzonitrile
CID 143704220

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 89265726) is 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(N(CC2CCC2)c2ccc(N)c(Cl)c2)C1.
What is the InChIKey of 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is YGBMKPFSWAPLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O/c1-14(2)10-20(25)23-9-8-17(13-23)24(12-15-4-3-5-15)16-6-7-19(22)18(21)11-16/h6-7,11,14-15,17H,3-5,8-10,12-13,22H2,1-2H3.
What are the key properties of 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 363.93 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 89265726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).