(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide

C19H18IN3O — CID 108835151

IUPAC(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H18IN3O/c1-14-11-17(20)7-8-18(14)23-13-16(12-21)19(24)22-10-9-15-5-3-2-4-6-15/h2-8,11,13,23H,9-10H2,1H3,(H,22,24)/b16-13-
InChIKeyWZGHHIADBPVTND-SSZFMOIBSA-N
MW431.28 g/mol
LogP3.78
Rot. Bonds6

About (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide

(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 108835151) has the molecular formula C19H18IN3O and a molecular weight of 431.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
PubChem CID108835151
Molecular FormulaC19H18IN3O
Molecular Weight431.28 g/mol
Exact Mass431.05
IUPAC Name(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H18IN3O/c1-14-11-17(20)7-8-18(14)23-13-16(12-21)19(24)22-10-9-15-5-3-2-4-6-15/h2-8,11,13,23H,9-10H2,1H3,(H,22,24)/b16-13-
InChIKeyWZGHHIADBPVTND-SSZFMOIBSA-N
XLogP3.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835109
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269
(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 7459702
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
1-(4-iodo-2-methylphenyl)-3-(2-phenylethyl)urea
CID 47186088
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846277
(Z)-2-cyano-3-(2,6-diethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835124
methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate
CID 7711883
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide (CID 108835151) is (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide is Cc1cc(I)ccc1N/C=C(/C#N)C(=O)NCCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is WZGHHIADBPVTND-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H18IN3O/c1-14-11-17(20)7-8-18(14)23-13-16(12-21)19(24)22-10-9-15-5-3-2-4-6-15/h2-8,11,13,23H,9-10H2,1H3,(H,22,24)/b16-13-.
What are the key properties of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide?
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 431.28 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 108835151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).