4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide

C21H18BrClN2O3 — CID 1255864

IUPAC4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1
InChIInChI=1S/C21H18BrClN2O3/c1-3-18(26)24-13-8-9-16(23)17(11-13)25-21(27)15-10-12-6-4-5-7-14(12)19(22)20(15)28-2/h4-11H,3H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMNJSUZNWXQCOMS-UHFFFAOYSA-N
MW461.74 g/mol
LogP5.87
Rot. Bonds5

About 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 1255864) has the molecular formula C21H18BrClN2O3 and a molecular weight of 461.74 g/mol. Its IUPAC name is 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID1255864
Molecular FormulaC21H18BrClN2O3
Molecular Weight461.74 g/mol
Exact Mass460.02
IUPAC Name4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1
InChIInChI=1S/C21H18BrClN2O3/c1-3-18(26)24-13-8-9-16(23)17(11-13)25-21(27)15-10-12-6-4-5-7-14(12)19(22)20(15)28-2/h4-11H,3H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMNJSUZNWXQCOMS-UHFFFAOYSA-N
XLogP5.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-methoxy-N-(2,4,5-trichlorophenyl)naphthalene-2-carboxamide
CID 17111249
3,5-dibromo-N-[2-chloro-5-(propanoylamino)phenyl]-2-methoxybenzamide
CID 17117679
N-[2-chloro-5-(propanoylamino)phenyl]quinoline-4-carboxamide
CID 171686511
methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 1258829
N-[5-(butanoylamino)-2-chlorophenyl]-2-methoxybenzamide
CID 960096
3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17109734
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17317589
N-[2-chloro-5-(propanoylamino)phenyl]-2-phenoxybenzamide
CID 55799168
4-bromo-N-(4-iodo-2-methylphenyl)-3-methoxynaphthalene-2-carboxamide
CID 17117485
4-bromo-N-(2,4-dimethoxyphenyl)-3-methoxynaphthalene-2-carboxamide
CID 2235743
4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17358416

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide (CID 1255864) is 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1.
What is the InChIKey of 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is MNJSUZNWXQCOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O3/c1-3-18(26)24-13-8-9-16(23)17(11-13)25-21(27)15-10-12-6-4-5-7-14(12)19(22)20(15)28-2/h4-11H,3H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 461.74 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 1255864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).