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

C18H13IN4O — CID 108826607

IUPAC(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H13IN4O/c1-12-8-15(19)6-7-16(12)22-11-14(10-21)18(24)23-17-5-3-2-4-13(17)9-20/h2-8,11,22H,1H3,(H,23,24)/b14-11-
InChIKeyKURLICBFBSDZAB-KAMYIIQDSA-N
MW428.23 g/mol
LogP3.93
Rot. Bonds4

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

(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide (PubChem CID 108826607) has the molecular formula C18H13IN4O and a molecular weight of 428.23 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
PubChem CID108826607
Molecular FormulaC18H13IN4O
Molecular Weight428.23 g/mol
Exact Mass428.01
IUPAC Name(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H13IN4O/c1-12-8-15(19)6-7-16(12)22-11-14(10-21)18(24)23-17-5-3-2-4-13(17)9-20/h2-8,11,22H,1H3,(H,23,24)/b14-11-
InChIKeyKURLICBFBSDZAB-KAMYIIQDSA-N
XLogP3.93
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826980
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108826583
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108826655
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835151
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269
3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819524
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide (CID 108826607) is (Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide is Cc1cc(I)ccc1N/C=C(/C#N)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide?
The InChIKey is KURLICBFBSDZAB-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H13IN4O/c1-12-8-15(19)6-7-16(12)22-11-14(10-21)18(24)23-17-5-3-2-4-13(17)9-20/h2-8,11,22H,1H3,(H,23,24)/b14-11-.
What are the key properties of (Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide has a molecular weight of 428.23 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide is sourced from PubChem (CID 108826607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).