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

C22H24ClN3O2 — CID 108835855

IUPAC(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)N/C=C(/C#N)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-4-28-21-10-9-15(2)11-19(21)16(3)25-14-18(12-24)22(27)26-13-17-7-5-6-8-20(17)23/h5-11,14,16,25H,4,13H2,1-3H3,(H,26,27)/b18-14-
InChIKeyQPXZOBNKYBWQSD-JXAWBTAJSA-N
MW397.91 g/mol
LogP4.42
Rot. Bonds8

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

(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide (PubChem CID 108835855) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide
PubChem CID108835855
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)N/C=C(/C#N)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C22H24ClN3O2/c1-4-28-21-10-9-15(2)11-19(21)16(3)25-14-18(12-24)22(27)26-13-17-7-5-6-8-20(17)23/h5-11,14,16,25H,4,13H2,1-3H3,(H,26,27)/b18-14-
InChIKeyQPXZOBNKYBWQSD-JXAWBTAJSA-N
XLogP4.42
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821355
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845498
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108836052
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
CID 108847665
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(4-ethylphenyl)ethylamino]prop-2-enamide
CID 108847738
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108835858
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108847799
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847956
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide (CID 108835855) is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide is CCOc1ccc(C)cc1C(C)N/C=C(/C#N)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide?
The InChIKey is QPXZOBNKYBWQSD-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-4-28-21-10-9-15(2)11-19(21)16(3)25-14-18(12-24)22(27)26-13-17-7-5-6-8-20(17)23/h5-11,14,16,25H,4,13H2,1-3H3,(H,26,27)/b18-14-.
What are the key properties of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide?
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide has a molecular weight of 397.91 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108835855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).