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'}

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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).