5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide

C22H21BrN2O3 — CID 2196432

IUPAC5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
SMILESCOc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1NC(=O)C(C)C
InChIInChI=1S/C22H21BrN2O3/c1-13(2)21(26)25-19-11-10-14(12-20(19)28-3)24-22(27)17-8-4-7-16-15(17)6-5-9-18(16)23/h4-13H,1-3H3,(H,24,27)(H,25,26)
InChIKeyZYPOGJRYGZXKJW-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.46
Rot. Bonds5

About 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide

5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide (PubChem CID 2196432) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
PubChem CID2196432
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
SMILESCOc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1NC(=O)C(C)C
InChIInChI=1S/C22H21BrN2O3/c1-13(2)21(26)25-19-11-10-14(12-20(19)28-3)24-22(27)17-8-4-7-16-15(17)6-5-9-18(16)23/h4-13H,1-3H3,(H,24,27)(H,25,26)
InChIKeyZYPOGJRYGZXKJW-UHFFFAOYSA-N
XLogP5.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
CID 1298059
N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-2-methylbenzamide
CID 953068
3,4-dimethoxy-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 6459943
N-[2-methoxy-4-[(2,2,2-trichloroacetyl)amino]phenyl]-2-methylpropanamide
CID 1298914
N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
CID 50882114
5-bromo-N-(2,5-dimethoxyphenyl)naphthalene-1-carboxamide
CID 1369979
dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1354324
4-cyano-2-fluoro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 2993174
N-[4-[(2-bromobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 1258183
2-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 2184947
5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 17163354
3-bromo-2-fluoro-N-(4-fluoro-3-methoxyphenyl)benzamide
CID 106544979

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide (CID 2196432) is 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide is COc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1NC(=O)C(C)C.
What is the InChIKey of 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide?
The InChIKey is ZYPOGJRYGZXKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-13(2)21(26)25-19-11-10-14(12-20(19)28-3)24-22(27)17-8-4-7-16-15(17)6-5-9-18(16)23/h4-13H,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide?
5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 2196432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).