[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate

C21H29NO3 — CID 135026909

IUPAC[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H29NO3/c1-21(2,3)20(24)25-18(15-14-16-10-6-4-7-11-16)19(23)22-17-12-8-5-9-13-17/h4,6-7,10-11,14-15,17-18H,5,8-9,12-13H2,1-3H3,(H,22,23)/b15-14+
InChIKeyCNQXWGUHFNXKPC-CCEZHUSRSA-N
MW343.47 g/mol
LogP4.11
Rot. Bonds5

About [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate

[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate (PubChem CID 135026909) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate
PubChem CID135026909
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H29NO3/c1-21(2,3)20(24)25-18(15-14-16-10-6-4-7-11-16)19(23)22-17-12-8-5-9-13-17/h4,6-7,10-11,14-15,17-18H,5,8-9,12-13H2,1-3H3,(H,22,23)/b15-14+
InChIKeyCNQXWGUHFNXKPC-CCEZHUSRSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366888
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425294
2-(cyclohexylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2509328
bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate
CID 6391584
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690211
[2-oxo-2-(3-phenyltellanylpropylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 118706168
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 25162572
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2346591
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2364074
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2381526
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509204

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate (CID 135026909) is [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(/C=C/c1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate?
The InChIKey is CNQXWGUHFNXKPC-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H29NO3/c1-21(2,3)20(24)25-18(15-14-16-10-6-4-7-11-16)19(23)22-17-12-8-5-9-13-17/h4,6-7,10-11,14-15,17-18H,5,8-9,12-13H2,1-3H3,(H,22,23)/b15-14+.
What are the key properties of [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate?
[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate has a molecular weight of 343.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135026909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).