methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate

C26H31NO3 — CID 85354913

IUPACmethyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)C(C)C1CCCCC1
InChIInChI=1S/C26H31NO3/c1-20(21-12-6-3-7-13-21)27(25(28)18-26(29)30-2)19-24(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h4-5,8-11,14-17,19-21H,3,6-7,12-13,18H2,1-2H3
InChIKeyUTZGLCSKVYLFKY-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.44
Rot. Bonds7

About methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate

methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate (PubChem CID 85354913) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate
PubChem CID85354913
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namemethyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)C(C)C1CCCCC1
InChIInChI=1S/C26H31NO3/c1-20(21-12-6-3-7-13-21)27(25(28)18-26(29)30-2)19-24(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h4-5,8-11,14-17,19-21H,3,6-7,12-13,18H2,1-2H3
InChIKeyUTZGLCSKVYLFKY-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
CID 101032636
methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate
CID 101032642
methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate
CID 102069580
N'-benzoyl-N'-(1-cyclohexylethyl)benzohydrazide
CID 139683591
methyl 2-[2-[[[(1R)-1-cyclohexylethyl]amino]methyl]phenyl]acetate
CID 115462242
3-[N-(1-cyclohexylethyl)anilino]propanoic acid
CID 65059416
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
N-cyclohexyl-N-[2,2-diphenylethenyl(propan-2-yl)carbamoyl]-4-methylbenzamide
CID 139094266
N,N-bis(cyclohexylmethyl)-2,2-diphenylethenamine
CID 59845327
methyl 3-(benzhydrylideneamino)-3-cyclohexyloxypropanoate
CID 164888049
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 134997515

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate (CID 85354913) is methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate is COC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)C(C)C1CCCCC1.
What is the InChIKey of methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate?
The InChIKey is UTZGLCSKVYLFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-20(21-12-6-3-7-13-21)27(25(28)18-26(29)30-2)19-24(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h4-5,8-11,14-17,19-21H,3,6-7,12-13,18H2,1-2H3.
What are the key properties of methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate?
methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate has a molecular weight of 405.54 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate is sourced from PubChem (CID 85354913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).