3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide

C17H17ClN2O — CID 960879

IUPAC3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O/c18-14-5-3-4-13(12-14)17(21)19-15-6-8-16(9-7-15)20-10-1-2-11-20/h3-9,12H,1-2,10-11H2,(H,19,21)
InChIKeyUUXQJKFVQAVBNS-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.19
Rot. Bonds3

About 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide

3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 960879) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID960879
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O/c18-14-5-3-4-13(12-14)17(21)19-15-6-8-16(9-7-15)20-10-1-2-11-20/h3-9,12H,1-2,10-11H2,(H,19,21)
InChIKeyUUXQJKFVQAVBNS-UHFFFAOYSA-N
XLogP4.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 960879) is 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is UUXQJKFVQAVBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-14-5-3-4-13(12-14)17(21)19-15-6-8-16(9-7-15)20-10-1-2-11-20/h3-9,12H,1-2,10-11H2,(H,19,21).
What are the key properties of 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 300.79 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 960879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).