methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate

C22H23N3O3 — CID 108851468

IUPACmethyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C22H23N3O3/c1-4-16-9-11-17(12-10-16)15(2)24-14-18(13-23)21(26)25-20-8-6-5-7-19(20)22(27)28-3/h5-12,14-15,24H,4H2,1-3H3,(H,25,26)/b18-14-
InChIKeyZGNZBITVVURJGV-JXAWBTAJSA-N
MW377.44 g/mol
LogP3.73
Rot. Bonds7

About methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate (PubChem CID 108851468) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
PubChem CID108851468
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C22H23N3O3/c1-4-16-9-11-17(12-10-16)15(2)24-14-18(13-23)21(26)25-20-8-6-5-7-19(20)22(27)28-3/h5-12,14-15,24H,4H2,1-3H3,(H,25,26)/b18-14-
InChIKeyZGNZBITVVURJGV-JXAWBTAJSA-N
XLogP3.73
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820984
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821357
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108820961
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840704
butyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108848504
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317
2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108826941
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate (CID 108851468) is methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate is CCc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The InChIKey is ZGNZBITVVURJGV-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-16-9-11-17(12-10-16)15(2)24-14-18(13-23)21(26)25-20-8-6-5-7-19(20)22(27)28-3/h5-12,14-15,24H,4H2,1-3H3,(H,25,26)/b18-14-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).