ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate

C17H22N4O4 — CID 108829454

IUPACethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C17H22N4O4/c1-2-25-17(24)21-10-9-19-12-14(11-18)16(23)20-8-7-13-3-5-15(22)6-4-13/h3-6,12,19,22H,2,7-10H2,1H3,(H,20,23)(H,21,24)/b14-12-
InChIKeyFZGQCFMJDULMLN-OWBHPGMISA-N
MW346.39 g/mol
LogP0.79
Rot. Bonds9

About ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate

ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate (PubChem CID 108829454) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
PubChem CID108829454
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nameethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C17H22N4O4/c1-2-25-17(24)21-10-9-19-12-14(11-18)16(23)20-8-7-13-3-5-15(22)6-4-13/h3-6,12,19,22H,2,7-10H2,1H3,(H,20,23)(H,21,24)/b14-12-
InChIKeyFZGQCFMJDULMLN-OWBHPGMISA-N
XLogP0.79
TPSA123.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

ethyl 2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]acetate
CID 108829411
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829137
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
methyl 3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108829409
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093
(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829272
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108839075
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methylanilino)prop-2-enamide
CID 108829092
ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108848762
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829346
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108829234

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate (CID 108829454) is ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate is CCOC(=O)NCCN/C=C(/C#N)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The InChIKey is FZGQCFMJDULMLN-OWBHPGMISA-N. The full InChI is InChI=1S/C17H22N4O4/c1-2-25-17(24)21-10-9-19-12-14(11-18)16(23)20-8-7-13-3-5-15(22)6-4-13/h3-6,12,19,22H,2,7-10H2,1H3,(H,20,23)(H,21,24)/b14-12-.
What are the key properties of ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate?
ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate has a molecular weight of 346.39 g/mol, XLogP of 0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate is sourced from PubChem (CID 108829454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).