N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide

C23H26BrN3O3 — CID 60608413

IUPACN-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide
SMILESO=C(CCC(=O)c1ccc(Br)cc1)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H26BrN3O3/c24-18-7-5-17(6-8-18)21(28)13-14-22(29)25-19-9-11-20(12-10-19)26-23(30)27-15-3-1-2-4-16-27/h5-12H,1-4,13-16H2,(H,25,29)(H,26,30)
InChIKeySKEFASFJQDQNSM-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.46
Rot. Bonds6

About N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide

N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide (PubChem CID 60608413) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide
PubChem CID60608413
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide
SMILESO=C(CCC(=O)c1ccc(Br)cc1)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H26BrN3O3/c24-18-7-5-17(6-8-18)21(28)13-14-22(29)25-19-9-11-20(12-10-19)26-23(30)27-15-3-1-2-4-16-27/h5-12H,1-4,13-16H2,(H,25,29)(H,26,30)
InChIKeySKEFASFJQDQNSM-UHFFFAOYSA-N
XLogP5.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide with MolForge

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Related Compounds

N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
CID 1347180
2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide
CID 54834872
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-[4-(3-oxobutanoylamino)phenyl]piperidine-1-carboxamide
CID 110178664
4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
CID 34542934
N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
CID 60608362
4-(4-bromophenyl)-N-[4-(difluoromethoxy)phenyl]-4-oxobutanamide
CID 26800921
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
4-(4-fluorophenyl)-4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 108739319
N,N'-bis[4-(piperidine-1-carbonyl)phenyl]nonanediamide
CID 43878316
5-(4-bromophenyl)-5-oxo-N-(2-oxo-2-piperidin-1-ylethyl)pentanamide
CID 110633482

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide (CID 60608413) is N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide is O=C(CCC(=O)c1ccc(Br)cc1)Nc1ccc(NC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide?
The InChIKey is SKEFASFJQDQNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c24-18-7-5-17(6-8-18)21(28)13-14-22(29)25-19-9-11-20(12-10-19)26-23(30)27-15-3-1-2-4-16-27/h5-12H,1-4,13-16H2,(H,25,29)(H,26,30).
What are the key properties of N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide?
N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 60608413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).