[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

C22H25NO4 — CID 55365994

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCC(C)NC(=O)C(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c1-16(2)23-22(25)17(3)27-21(24)14-11-18-9-12-20(13-10-18)26-15-19-7-5-4-6-8-19/h4-14,16-17H,15H2,1-3H3,(H,23,25)/b14-11+
InChIKeyXOAJMGQSNGPFCM-SDNWHVSQSA-N
MW367.44 g/mol
LogP3.74
Rot. Bonds8

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 55365994) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID55365994
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCC(C)NC(=O)C(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c1-16(2)23-22(25)17(3)27-21(24)14-11-18-9-12-20(13-10-18)26-15-19-7-5-4-6-8-19/h4-14,16-17H,15H2,1-3H3,(H,23,25)/b14-11+
InChIKeyXOAJMGQSNGPFCM-SDNWHVSQSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate 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

[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767300
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18278824
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 46810938
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550145
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 9487811
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187477
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4252952
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485480
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 55365994) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is CC(C)NC(=O)C(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is XOAJMGQSNGPFCM-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16(2)23-22(25)17(3)27-21(24)14-11-18-9-12-20(13-10-18)26-15-19-7-5-4-6-8-19/h4-14,16-17H,15H2,1-3H3,(H,23,25)/b14-11+.
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 367.44 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55365994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).