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

C19H26N4O3 — CID 108848762

IUPACethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)NC(C)c1ccc(CC)cc1
InChIInChI=1S/C19H26N4O3/c1-4-15-6-8-16(9-7-15)14(3)23-18(24)17(12-20)13-21-10-11-22-19(25)26-5-2/h6-9,13-14,21H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)/b17-13-
InChIKeyUGVTYWLINTVGCC-LGMDPLHJSA-N
MW358.44 g/mol
LogP2.17
Rot. Bonds9

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

ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate (PubChem CID 108848762) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
PubChem CID108848762
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)NC(C)c1ccc(CC)cc1
InChIInChI=1S/C19H26N4O3/c1-4-15-6-8-16(9-7-15)14(3)23-18(24)17(12-20)13-21-10-11-22-19(25)26-5-2/h6-9,13-14,21H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)/b17-13-
InChIKeyUGVTYWLINTVGCC-LGMDPLHJSA-N
XLogP2.17
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.17
H-Bond Donors ≤ 53
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'}

Analyze ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate with MolForge

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Related Compounds

(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848732
ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108829454
ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
CID 108840195
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108848534
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848538
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847626
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416
(Z)-2-cyano-N-(1-phenylethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108840229
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate (CID 108848762) is ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate is CCOC(=O)NCCN/C=C(/C#N)C(=O)NC(C)c1ccc(CC)cc1.
What is the InChIKey of ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The InChIKey is UGVTYWLINTVGCC-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-4-15-6-8-16(9-7-15)14(3)23-18(24)17(12-20)13-21-10-11-22-19(25)26-5-2/h6-9,13-14,21H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)/b17-13-.
What are the key properties of ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate?
ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate is sourced from PubChem (CID 108848762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).