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

C17H24ClN3O — CID 89265747

IUPAC1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(CC2CCC2)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C17H24ClN3O/c1-12(22)20-8-7-15(11-20)21(10-13-3-2-4-13)14-5-6-17(19)16(18)9-14/h5-6,9,13,15H,2-4,7-8,10-11,19H2,1H3
InChIKeySNYZJCKUGMWXAJ-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.15
Rot. Bonds4

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

1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone (PubChem CID 89265747) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
PubChem CID89265747
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(CC2CCC2)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C17H24ClN3O/c1-12(22)20-8-7-15(11-20)21(10-13-3-2-4-13)14-5-6-17(19)16(18)9-14/h5-6,9,13,15H,2-4,7-8,10-11,19H2,1H3
InChIKeySNYZJCKUGMWXAJ-UHFFFAOYSA-N
XLogP3.15
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.15
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]ethanone?
The IUPAC name of 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone (CID 89265747) is 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone is 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]ethanone?
The InChIKey is SNYZJCKUGMWXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-12(22)20-8-7-15(11-20)21(10-13-3-2-4-13)14-5-6-17(19)16(18)9-14/h5-6,9,13,15H,2-4,7-8,10-11,19H2,1H3.
What are the key properties of 1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone?
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone has a molecular weight of 321.85 g/mol, XLogP of 3.15, 4 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]ethanone is sourced from PubChem (CID 89265747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).