ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate

C16H25N3O3 — CID 108830528

IUPACethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C16H25N3O3/c1-3-22-15(20)9-10-18-12-13(11-17)16(21)19(2)14-7-5-4-6-8-14/h12,14,18H,3-10H2,1-2H3/b13-12-
InChIKeyNQLHOIQBAQTOII-SEYXRHQNSA-N
MW307.39 g/mol
LogP1.73
Rot. Bonds7

About ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate

ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate (PubChem CID 108830528) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate
PubChem CID108830528
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C16H25N3O3/c1-3-22-15(20)9-10-18-12-13(11-17)16(21)19(2)14-7-5-4-6-8-14/h12,14,18H,3-10H2,1-2H3/b13-12-
InChIKeyNQLHOIQBAQTOII-SEYXRHQNSA-N
XLogP1.73
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(propylamino)prop-2-enamide
CID 108830218
(Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830263
(Z)-2-cyano-N-cyclohexyl-3-(2,2-diethoxyethylamino)-N-methylprop-2-enamide
CID 108830565
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-methylbutylamino)prop-2-enamide
CID 108830504
ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate
CID 108838703
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108830394
(Z)-2-cyano-N-cyclohexyl-3-(2,2-dimethoxyethylamino)-N-methylprop-2-enamide
CID 108830445
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)-N-methylprop-2-enamide
CID 108830473
(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830256
(Z)-2-cyano-N-cyclohexyl-3-[(4-methoxyphenyl)methylamino]-N-methylprop-2-enamide
CID 108830273
(Z)-2-cyano-N-cyclohexyl-3-(4-ethylanilino)-N-methylprop-2-enamide
CID 108830370
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830343

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate (CID 108830528) is ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate is CCOC(=O)CCN/C=C(/C#N)C(=O)N(C)C1CCCCC1.
What is the InChIKey of ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate?
The InChIKey is NQLHOIQBAQTOII-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-22-15(20)9-10-18-12-13(11-17)16(21)19(2)14-7-5-4-6-8-14/h12,14,18H,3-10H2,1-2H3/b13-12-.
What are the key properties of ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate?
ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate has a molecular weight of 307.39 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate is sourced from PubChem (CID 108830528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).