5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide

C21H19BrN2O2 — CID 1298059

IUPAC5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1
InChIInChI=1S/C21H19BrN2O2/c1-13(2)20(25)23-14-9-11-15(12-10-14)24-21(26)18-7-3-6-17-16(18)5-4-8-19(17)22/h3-13H,1-2H3,(H,23,25)(H,24,26)
InChIKeyZZAUFVDHWIJUQF-UHFFFAOYSA-N
MW411.30 g/mol
LogP5.45
Rot. Bonds4

About 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide

5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide (PubChem CID 1298059) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
PubChem CID1298059
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1
InChIInChI=1S/C21H19BrN2O2/c1-13(2)20(25)23-14-9-11-15(12-10-14)24-21(26)18-7-3-6-17-16(18)5-4-8-19(17)22/h3-13H,1-2H3,(H,23,25)(H,24,26)
InChIKeyZZAUFVDHWIJUQF-UHFFFAOYSA-N
XLogP5.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 2184947
5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
CID 2196432
dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1354324
N-[4-(2-methylpropanoylamino)phenyl]-2-propan-2-ylsulfanylbenzamide
CID 78773494
5-bromo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]naphthalene-1-carboxamide
CID 17220107
5-bromonaphthalene-1-carbohydrazide
CID 22115886
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide
CID 4206512
5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4629263
5-bromo-N-(2-hydroxy-4,5-dimethylphenyl)naphthalene-1-carboxamide
CID 3491041
5-bromo-N-(4-bromo-2-methylphenyl)naphthalene-1-carboxamide
CID 3475796

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide (CID 1298059) is 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide is CC(C)C(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1.
What is the InChIKey of 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide?
The InChIKey is ZZAUFVDHWIJUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-13(2)20(25)23-14-9-11-15(12-10-14)24-21(26)18-7-3-6-17-16(18)5-4-8-19(17)22/h3-13H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide?
5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide has a molecular weight of 411.30 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 1298059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).