[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate

C23H25NO4 — CID 46788126

IUPAC[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate
SMILESCC(OC(=O)C1CC=CCC1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO4/c1-17(28-23(26)19-10-6-3-7-11-19)22(25)24-20-12-14-21(15-13-20)27-16-18-8-4-2-5-9-18/h2-6,8-9,12-15,17,19H,7,10-11,16H2,1H3,(H,24,25)
InChIKeyNKOAVAKZAANSFP-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.49
Rot. Bonds7

About [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate

[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate (PubChem CID 46788126) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate
PubChem CID46788126
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate
SMILESCC(OC(=O)C1CC=CCC1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO4/c1-17(28-23(26)19-10-6-3-7-11-19)22(25)24-20-12-14-21(15-13-20)27-16-18-8-4-2-5-9-18/h2-6,8-9,12-15,17,19H,7,10-11,16H2,1H3,(H,24,25)
InChIKeyNKOAVAKZAANSFP-UHFFFAOYSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932593
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932203
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932060
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932062
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948112
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932446
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate
CID 7227844
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 9487757
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
cyclopentyl-dimethyl-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
CID 8875841

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate?
The IUPAC name of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate (CID 46788126) is [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate is CC(OC(=O)C1CC=CCC1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate?
The InChIKey is NKOAVAKZAANSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-17(28-23(26)19-10-6-3-7-11-19)22(25)24-20-12-14-21(15-13-20)27-16-18-8-4-2-5-9-18/h2-6,8-9,12-15,17,19H,7,10-11,16H2,1H3,(H,24,25).
What are the key properties of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate?
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 46788126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).