4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide

C22H25BrN2O3 — CID 112799127

IUPAC4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C2CCCCCN2C(=O)CNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-28-19-12-8-16(9-13-19)20-5-3-2-4-14-25(20)21(26)15-24-22(27)17-6-10-18(23)11-7-17/h6-13,20H,2-5,14-15H2,1H3,(H,24,27)
InChIKeyNITHMNCGPROWMS-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.33
Rot. Bonds5

About 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide

4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 112799127) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide
PubChem CID112799127
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C2CCCCCN2C(=O)CNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-28-19-12-8-16(9-13-19)20-5-3-2-4-14-25(20)21(26)15-24-22(27)17-6-10-18(23)11-7-17/h6-13,20H,2-5,14-15H2,1H3,(H,24,27)
InChIKeyNITHMNCGPROWMS-UHFFFAOYSA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 112795586
4-(difluoromethoxy)-N-[2-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 25479486
N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 42920541
1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea
CID 60541219
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
3,5-dimethoxy-N-[2-oxo-2-[(2S)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264677
3,5-dimethoxy-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264676
3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 46536557
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
4-fluoro-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 51325119
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide (CID 112799127) is 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide is COc1ccc(C2CCCCCN2C(=O)CNC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is NITHMNCGPROWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-28-19-12-8-16(9-13-19)20-5-3-2-4-14-25(20)21(26)15-24-22(27)17-6-10-18(23)11-7-17/h6-13,20H,2-5,14-15H2,1H3,(H,24,27).
What are the key properties of 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide?
4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 445.36 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 112799127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).