[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone

C21H32ClN3O — CID 89265607

IUPAC[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone
SMILESCC(C)CCN(c1ccc(N)c(Cl)c1)C1CCN(C(=O)C2CCCC2)C1
InChIInChI=1S/C21H32ClN3O/c1-15(2)9-12-25(17-7-8-20(23)19(22)13-17)18-10-11-24(14-18)21(26)16-5-3-4-6-16/h7-8,13,15-16,18H,3-6,9-12,14,23H2,1-2H3
InChIKeyCCPWDCTXDMSOCL-UHFFFAOYSA-N
MW377.96 g/mol
LogP4.57
Rot. Bonds6

About [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone

[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone (PubChem CID 89265607) has the molecular formula C21H32ClN3O and a molecular weight of 377.96 g/mol. Its IUPAC name is [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone
PubChem CID89265607
Molecular FormulaC21H32ClN3O
Molecular Weight377.96 g/mol
Exact Mass377.22
IUPAC Name[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone
SMILESCC(C)CCN(c1ccc(N)c(Cl)c1)C1CCN(C(=O)C2CCCC2)C1
InChIInChI=1S/C21H32ClN3O/c1-15(2)9-12-25(17-7-8-20(23)19(22)13-17)18-10-11-24(14-18)21(26)16-5-3-4-6-16/h7-8,13,15-16,18H,3-6,9-12,14,23H2,1-2H3
InChIKeyCCPWDCTXDMSOCL-UHFFFAOYSA-N
XLogP4.57
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 54.57
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 [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone (CID 89265607) is [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone is CC(C)CCN(c1ccc(N)c(Cl)c1)C1CCN(C(=O)C2CCCC2)C1.
What is the InChIKey of [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone?
The InChIKey is CCPWDCTXDMSOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O/c1-15(2)9-12-25(17-7-8-20(23)19(22)13-17)18-10-11-24(14-18)21(26)16-5-3-4-6-16/h7-8,13,15-16,18H,3-6,9-12,14,23H2,1-2H3.
What are the key properties of [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone?
[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone has a molecular weight of 377.96 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 89265607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).