(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide

C23H26ClN3O2 — CID 108847998

IUPAC(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O2/c1-4-29-22-10-5-16(2)13-21(22)17(3)27-23(28)19(14-25)15-26-12-11-18-6-8-20(24)9-7-18/h5-10,13,15,17,26H,4,11-12H2,1-3H3,(H,27,28)/b19-15-
InChIKeyPLAWHCCSPVRMQN-CYVLTUHYSA-N
MW411.93 g/mol
LogP4.46
Rot. Bonds9

About (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide

(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (PubChem CID 108847998) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
PubChem CID108847998
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O2/c1-4-29-22-10-5-16(2)13-21(22)17(3)27-23(28)19(14-25)15-26-12-11-18-6-8-20(24)9-7-18/h5-10,13,15,17,26H,4,11-12H2,1-3H3,(H,27,28)/b19-15-
InChIKeyPLAWHCCSPVRMQN-CYVLTUHYSA-N
XLogP4.46
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[3-(dimethylamino)propylamino]-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847834
(Z)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(furan-2-ylmethylamino)prop-2-enamide
CID 108847778
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108847796
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(4-ethylphenyl)ethylamino]prop-2-enamide
CID 108847738
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
CID 108847665
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108847799
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847963
(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847917
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845760

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (CID 108847998) is (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The InChIKey is PLAWHCCSPVRMQN-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-4-29-22-10-5-16(2)13-21(22)17(3)27-23(28)19(14-25)15-26-12-11-18-6-8-20(24)9-7-18/h5-10,13,15,17,26H,4,11-12H2,1-3H3,(H,27,28)/b19-15-.
What are the key properties of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 411.93 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).