naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate

C22H21NO3 — CID 926085

IUPACnaphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1ccccc1C(=O)OCc1cccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-15(2)21(24)23-20-13-6-5-12-19(20)22(25)26-14-17-10-7-9-16-8-3-4-11-18(16)17/h3-13,15H,14H2,1-2H3,(H,23,24)
InChIKeyHJYJNYRAWITGRE-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.79
Rot. Bonds5

About naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate

naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate (PubChem CID 926085) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate
PubChem CID926085
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Namenaphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1ccccc1C(=O)OCc1cccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-15(2)21(24)23-20-13-6-5-12-19(20)22(25)26-14-17-10-7-9-16-8-3-4-11-18(16)17/h3-13,15H,14H2,1-2H3,(H,23,24)
InChIKeyHJYJNYRAWITGRE-UHFFFAOYSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 2625317
2-(2-methylpropanoylamino)-N-propan-2-ylbenzamide
CID 34564562
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]benzoate
CID 79012215
(2-naphthalen-1-yl-2-oxoethyl) 2-(propanoylamino)benzoate
CID 1218310
ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 4661420
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate
CID 3976031
ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
CID 61273586
naphthalen-1-ylmethyl propanoate
CID 13262702
bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 66626911
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035
naphthalen-1-ylmethyl N-ethylcarbamate
CID 139990746
(2-chlorophenyl)methyl 2-(methylamino)benzoate
CID 895057

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate?
The IUPAC name of naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate (CID 926085) is naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate?
The canonical SMILES for naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate is CC(C)C(=O)Nc1ccccc1C(=O)OCc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate?
The InChIKey is HJYJNYRAWITGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15(2)21(24)23-20-13-6-5-12-19(20)22(25)26-14-17-10-7-9-16-8-3-4-11-18(16)17/h3-13,15H,14H2,1-2H3,(H,23,24).
What are the key properties of naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate?
naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate has a molecular weight of 347.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 926085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).