[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate

C22H21NO3 — CID 7697782

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H21NO3/c1-3-16-8-12-20(13-9-16)23-21(24)15(2)26-22(25)19-11-10-17-6-4-5-7-18(17)14-19/h4-15H,3H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyITTDHKCBMYFCPV-HNNXBMFYSA-N
MW347.41 g/mol
LogP4.59
Rot. Bonds5

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate (PubChem CID 7697782) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
PubChem CID7697782
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H21NO3/c1-3-16-8-12-20(13-9-16)23-21(24)15(2)26-22(25)19-11-10-17-6-4-5-7-18(17)14-19/h4-15H,3H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyITTDHKCBMYFCPV-HNNXBMFYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698066
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753088
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 3522399
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 7701223
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2358161
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7796753

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate (CID 7697782) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate?
The InChIKey is ITTDHKCBMYFCPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-16-8-12-20(13-9-16)23-21(24)15(2)26-22(25)19-11-10-17-6-4-5-7-18(17)14-19/h4-15H,3H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 7697782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).