3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide

C21H23BrClN3O2 — CID 55658814

IUPAC3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C21H23BrClN3O2/c22-17-7-3-6-16(11-17)21(28)25-14-20(27)24-13-19(26-9-1-2-10-26)15-5-4-8-18(23)12-15/h3-8,11-12,19H,1-2,9-10,13-14H2,(H,24,27)(H,25,28)
InChIKeyQFMRUSMJBMTOJU-UHFFFAOYSA-N
MW464.79 g/mol
LogP3.79
Rot. Bonds7

About 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide

3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide (PubChem CID 55658814) has the molecular formula C21H23BrClN3O2 and a molecular weight of 464.79 g/mol. Its IUPAC name is 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
PubChem CID55658814
Molecular FormulaC21H23BrClN3O2
Molecular Weight464.79 g/mol
Exact Mass463.07
IUPAC Name3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C21H23BrClN3O2/c22-17-7-3-6-16(11-17)21(28)25-14-20(27)24-13-19(26-9-1-2-10-26)15-5-4-8-18(23)12-15/h3-8,11-12,19H,1-2,9-10,13-14H2,(H,24,27)(H,25,28)
InChIKeyQFMRUSMJBMTOJU-UHFFFAOYSA-N
XLogP3.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.79
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-oxo-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]ethyl]benzamide
CID 51923127
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CID 55378248
2-acetamido-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]acetamide
CID 60563659
3-bromo-N-[2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
CID 55659969
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzamide
CID 112506811
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(ethylsulfamoyl)benzamide
CID 55967220
3-chloro-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 17011556
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 112506809
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 112506817
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 110623981
3-chloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34951917

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide (CID 55658814) is 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)NCC(c1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is QFMRUSMJBMTOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O2/c22-17-7-3-6-16(11-17)21(28)25-14-20(27)24-13-19(26-9-1-2-10-26)15-5-4-8-18(23)12-15/h3-8,11-12,19H,1-2,9-10,13-14H2,(H,24,27)(H,25,28).
What are the key properties of 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 464.79 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55658814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).