(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide

C19H18ClN3O — CID 108839743

IUPAC(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
SMILESCCc1ccccc1N/C=C(/C#N)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O/c1-2-15-5-3-4-6-18(15)22-13-16(11-21)19(24)23-12-14-7-9-17(20)10-8-14/h3-10,13,22H,2,12H2,1H3,(H,23,24)/b16-13-
InChIKeyURKONAKSBJIJHI-SSZFMOIBSA-N
MW339.83 g/mol
LogP4.04
Rot. Bonds6

About (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide (PubChem CID 108839743) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
PubChem CID108839743
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
SMILESCCc1ccccc1N/C=C(/C#N)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O/c1-2-15-5-3-4-6-18(15)22-13-16(11-21)19(24)23-12-14-7-9-17(20)10-8-14/h3-10,13,22H,2,12H2,1H3,(H,23,24)/b16-13-
InChIKeyURKONAKSBJIJHI-SSZFMOIBSA-N
XLogP4.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108839528
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108839756
(Z)-2-cyano-3-(2-ethylanilino)-N-propylprop-2-enamide
CID 108820394
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(2-ethylanilino)prop-2-enamide
CID 108828959
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108839816
(Z)-3-(2-bromo-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839801
(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839813
(Z)-N-tert-butyl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108837878
(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839732

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide (CID 108839743) is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide is CCc1ccccc1N/C=C(/C#N)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide?
The InChIKey is URKONAKSBJIJHI-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-2-15-5-3-4-6-18(15)22-13-16(11-21)19(24)23-12-14-7-9-17(20)10-8-14/h3-10,13,22H,2,12H2,1H3,(H,23,24)/b16-13-.
What are the key properties of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide?
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide has a molecular weight of 339.83 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide is sourced from PubChem (CID 108839743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).