[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate

C24H22N2O4 — CID 8663665

IUPAC[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-17(23(27)26(14-8-13-25)20-11-4-3-5-12-20)30-24(28)21-15-18-9-6-7-10-19(18)16-22(21)29-2/h3-7,9-12,15-17H,8,14H2,1-2H3/t17-/m0/s1
InChIKeyJLLFXBYTOAGVPJ-KRWDZBQOSA-N
MW402.45 g/mol
LogP4.34
Rot. Bonds7

About [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate

[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 8663665) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
PubChem CID8663665
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-17(23(27)26(14-8-13-25)20-11-4-3-5-12-20)30-24(28)21-15-18-9-6-7-10-19(18)16-22(21)29-2/h3-7,9-12,15-17H,8,14H2,1-2H3/t17-/m0/s1
InChIKeyJLLFXBYTOAGVPJ-KRWDZBQOSA-N
XLogP4.34
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 2673794
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 42900205
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2-methoxy-5-methylphenyl)-4-oxobutanoate
CID 42974161
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42975643
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate (CID 8663665) is [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is JLLFXBYTOAGVPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-17(23(27)26(14-8-13-25)20-11-4-3-5-12-20)30-24(28)21-15-18-9-6-7-10-19(18)16-22(21)29-2/h3-7,9-12,15-17H,8,14H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate?
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 8663665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).