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

C18H16IN3O — CID 108842196

IUPAC(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16IN3O/c1-13-9-16(19)7-8-17(13)21-12-15(10-20)18(23)22-11-14-5-3-2-4-6-14/h2-9,12,21H,11H2,1H3,(H,22,23)/b15-12-
InChIKeyXFDJIPVLXHGPRW-QINSGFPZSA-N
MW417.25 g/mol
LogP3.74
Rot. Bonds5

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

(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide (PubChem CID 108842196) has the molecular formula C18H16IN3O and a molecular weight of 417.25 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
PubChem CID108842196
Molecular FormulaC18H16IN3O
Molecular Weight417.25 g/mol
Exact Mass417.03
IUPAC Name(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16IN3O/c1-13-9-16(19)7-8-17(13)21-12-15(10-20)18(23)22-11-14-5-3-2-4-6-14/h2-9,12,21H,11H2,1H3,(H,22,23)/b15-12-
InChIKeyXFDJIPVLXHGPRW-QINSGFPZSA-N
XLogP3.74
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.74
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)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835151
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694
(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108842178
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835109
(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842194
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846277
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840691

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide (CID 108842196) is (Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide is Cc1cc(I)ccc1N/C=C(/C#N)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide?
The InChIKey is XFDJIPVLXHGPRW-QINSGFPZSA-N. The full InChI is InChI=1S/C18H16IN3O/c1-13-9-16(19)7-8-17(13)21-12-15(10-20)18(23)22-11-14-5-3-2-4-6-14/h2-9,12,21H,11H2,1H3,(H,22,23)/b15-12-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide has a molecular weight of 417.25 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide is sourced from PubChem (CID 108842196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).