N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide

C21H23BrN2O3 — CID 26159299

IUPACN-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1Br
InChIInChI=1S/C21H23BrN2O3/c1-27-19-10-9-15(14-18(19)22)20(25)23-17-8-6-7-16(13-17)21(26)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12H2,1H3,(H,23,25)
InChIKeyPGRXVDSICHYNRJ-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.73
Rot. Bonds4

About N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide

N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide (PubChem CID 26159299) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide
PubChem CID26159299
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1Br
InChIInChI=1S/C21H23BrN2O3/c1-27-19-10-9-15(14-18(19)22)20(25)23-17-8-6-7-16(13-17)21(26)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12H2,1H3,(H,23,25)
InChIKeyPGRXVDSICHYNRJ-UHFFFAOYSA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168435
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
3-bromo-4-ethoxy-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26158239
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 55346284
3-bromo-4-methoxy-N-[3-(2-methoxyethylcarbamoyl)phenyl]benzamide
CID 17218947
3-bromo-4-(2-methylpropoxy)-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205552
3-bromo-N-(3-chloro-4-piperidin-1-ylphenyl)-4-methoxybenzamide
CID 3922164
3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzamide
CID 109056708
3-methoxy-4-methyl-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 55748732
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide (CID 26159299) is N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1Br.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide?
The InChIKey is PGRXVDSICHYNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-27-19-10-9-15(14-18(19)22)20(25)23-17-8-6-7-16(13-17)21(26)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12H2,1H3,(H,23,25).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide?
N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide has a molecular weight of 431.33 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 26159299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).