N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide

C20H22BrN3O3 — CID 56569590

IUPACN-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide
SMILESO=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1ccc(Br)cc1O
InChIInChI=1S/C20H22BrN3O3/c21-14-5-10-17(18(25)13-14)19(26)22-15-6-8-16(9-7-15)23-20(27)24-11-3-1-2-4-12-24/h5-10,13,25H,1-4,11-12H2,(H,22,26)(H,23,27)
InChIKeyFKSMKHCCCYXFMV-UHFFFAOYSA-N
MW432.32 g/mol
LogP4.81
Rot. Bonds3

About N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide

N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide (PubChem CID 56569590) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide
PubChem CID56569590
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC NameN-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide
SMILESO=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1ccc(Br)cc1O
InChIInChI=1S/C20H22BrN3O3/c21-14-5-10-17(18(25)13-14)19(26)22-15-6-8-16(9-7-15)23-20(27)24-11-3-1-2-4-12-24/h5-10,13,25H,1-4,11-12H2,(H,22,26)(H,23,27)
InChIKeyFKSMKHCCCYXFMV-UHFFFAOYSA-N
XLogP4.81
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
N-[4-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl]azepane-1-carboxamide
CID 56569494
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115
(4-bromo-2-hydroxyphenyl)-piperidin-1-ylmethanone
CID 47080583
N-(6-bromonaphthalen-2-yl)pyrrolidine-1-carboxamide
CID 80979361
4-bromo-2-hydroxy-N-(4-methylsulfanylphenyl)benzamide
CID 47435970
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
4-bromo-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64793271
N-[4-(sulfamoylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161755
N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide
CID 112736128
N-(4-sulfamoylphenyl)azocane-1-carboxamide
CID 17414007

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide (CID 56569590) is N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide is O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1ccc(Br)cc1O.
What is the InChIKey of N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide?
The InChIKey is FKSMKHCCCYXFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c21-14-5-10-17(18(25)13-14)19(26)22-15-6-8-16(9-7-15)23-20(27)24-11-3-1-2-4-12-24/h5-10,13,25H,1-4,11-12H2,(H,22,26)(H,23,27).
What are the key properties of N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide?
N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide has a molecular weight of 432.32 g/mol, XLogP of 4.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromo-2-hydroxybenzoyl)amino]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 56569590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).