(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C16H20ClN3O3 — CID 108836246

IUPAC(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NCCCl)cc1OC
InChIInChI=1S/C16H20ClN3O3/c1-22-14-4-3-12(9-15(14)23-2)5-7-20-16(21)13(10-18)11-19-8-6-17/h3-4,9,11,19H,5-8H2,1-2H3,(H,20,21)/b13-11-
InChIKeyIPOIUBYYAHUBAU-QBFSEMIESA-N
MW337.81 g/mol
LogP1.60
Rot. Bonds9

About (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108836246) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID108836246
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NCCCl)cc1OC
InChIInChI=1S/C16H20ClN3O3/c1-22-14-4-3-12(9-15(14)23-2)5-7-20-16(21)13(10-18)11-19-8-6-17/h3-4,9,11,19H,5-8H2,1-2H3,(H,20,21)/b13-11-
InChIKeyIPOIUBYYAHUBAU-QBFSEMIESA-N
XLogP1.60
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845840
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
CID 108836388
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836283
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-morpholin-4-ylethylamino)prop-2-enamide
CID 108836269
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108836151

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 108836246) is (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\NCCCl)cc1OC.
What is the InChIKey of (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is IPOIUBYYAHUBAU-QBFSEMIESA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-22-14-4-3-12(9-15(14)23-2)5-7-20-16(21)13(10-18)11-19-8-6-17/h3-4,9,11,19H,5-8H2,1-2H3,(H,20,21)/b13-11-.
What are the key properties of (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 337.81 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108836246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).