methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate

C16H17NO3 — CID 163232905

IUPACmethyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2ccc(NC(=O)C(C)C)cc12
InChIInChI=1S/C16H17NO3/c1-10(2)15(18)17-12-8-7-11-5-4-6-13(14(11)9-12)16(19)20-3/h4-10H,1-3H3,(H,17,18)
InChIKeyIRXXIQZMNKUBEZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.22
Rot. Bonds3

About methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate

methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate (PubChem CID 163232905) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate
PubChem CID163232905
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2ccc(NC(=O)C(C)C)cc12
InChIInChI=1S/C16H17NO3/c1-10(2)15(18)17-12-8-7-11-5-4-6-13(14(11)9-12)16(19)20-3/h4-10H,1-3H3,(H,17,18)
InChIKeyIRXXIQZMNKUBEZ-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate
CID 163233058
methyl 4-hydroxy-6-(2-methylpropanoylamino)naphthalene-2-carboxylate
CID 163232859
methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112988412
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
N-(6,8-dihydroxynaphthalen-2-yl)-2-methylpropanamide
CID 163233006
dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321663
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate
CID 926085
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate?
The IUPAC name of methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate (CID 163232905) is methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate?
The canonical SMILES for methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate is COC(=O)c1cccc2ccc(NC(=O)C(C)C)cc12.
What is the InChIKey of methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate?
The InChIKey is IRXXIQZMNKUBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10(2)15(18)17-12-8-7-11-5-4-6-13(14(11)9-12)16(19)20-3/h4-10H,1-3H3,(H,17,18).
What are the key properties of methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate?
methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate is sourced from PubChem (CID 163232905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).