5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide

C17H16BrClN2O — CID 1317965

IUPAC5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C17H16BrClN2O/c18-12-3-8-16(19)15(11-12)17(22)20-13-4-6-14(7-5-13)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,20,22)
InChIKeyRIKOXENSRJNRSP-UHFFFAOYSA-N
MW379.69 g/mol
LogP4.95
Rot. Bonds3

About 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide

5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 1317965) has the molecular formula C17H16BrClN2O and a molecular weight of 379.69 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID1317965
Molecular FormulaC17H16BrClN2O
Molecular Weight379.69 g/mol
Exact Mass378.01
IUPAC Name5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C17H16BrClN2O/c18-12-3-8-16(19)15(11-12)17(22)20-13-4-6-14(7-5-13)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,20,22)
InChIKeyRIKOXENSRJNRSP-UHFFFAOYSA-N
XLogP4.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.69
LogP ≤ 54.95
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 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 1317965) is 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCCC2)cc1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is RIKOXENSRJNRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O/c18-12-3-8-16(19)15(11-12)17(22)20-13-4-6-14(7-5-13)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,20,22).
What are the key properties of 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 379.69 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 1317965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).