diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate

C17H26N2O4 — CID 10567853

IUPACdiethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate
SMILESCCOC(=O)C(N/C=C(\C#N)CC1CCCCC1)C(=O)OCC
InChIInChI=1S/C17H26N2O4/c1-3-22-16(20)15(17(21)23-4-2)19-12-14(11-18)10-13-8-6-5-7-9-13/h12-13,15,19H,3-10H2,1-2H3/b14-12-
InChIKeyILDHDWHGDOMMQN-OWBHPGMISA-N
MW322.41 g/mol
LogP2.45
Rot. Bonds8

About diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate

diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate (PubChem CID 10567853) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate
PubChem CID10567853
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namediethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate
SMILESCCOC(=O)C(N/C=C(\C#N)CC1CCCCC1)C(=O)OCC
InChIInChI=1S/C17H26N2O4/c1-3-22-16(20)15(17(21)23-4-2)19-12-14(11-18)10-13-8-6-5-7-9-13/h12-13,15,19H,3-10H2,1-2H3/b14-12-
InChIKeyILDHDWHGDOMMQN-OWBHPGMISA-N
XLogP2.45
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2,2-dicyanoethenylamino)propanedioate
CID 46506557
ethyl (E)-2-cyano-4-cyclopentyl-3-methylbut-2-enoate
CID 95004581
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
ethyl 2-cycloheptyl-2-formamidoacetate
CID 163197902
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate
CID 66205924
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate
CID 131720506
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate
CID 108830528
4-cyclopentylpentanal;ethyl 4-cyclopentylpentanoate
CID 162169396

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate (CID 10567853) is diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate is CCOC(=O)C(N/C=C(\C#N)CC1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate?
The InChIKey is ILDHDWHGDOMMQN-OWBHPGMISA-N. The full InChI is InChI=1S/C17H26N2O4/c1-3-22-16(20)15(17(21)23-4-2)19-12-14(11-18)10-13-8-6-5-7-9-13/h12-13,15,19H,3-10H2,1-2H3/b14-12-.
What are the key properties of diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate?
diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate has a molecular weight of 322.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(Z)-2-cyano-3-cyclohexylprop-1-enyl]amino]propanedioate is sourced from PubChem (CID 10567853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).