(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide

C14H13IN4O — CID 108860305

IUPAC(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\NCCC#N
InChIInChI=1S/C14H13IN4O/c1-10-7-12(15)3-4-13(10)19-14(20)11(8-17)9-18-6-2-5-16/h3-4,7,9,18H,2,6H2,1H3,(H,19,20)/b11-9-
InChIKeyOMYCCCAIMLQYBQ-LUAWRHEFSA-N
MW380.19 g/mol
LogP2.45
Rot. Bonds5

About (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860305) has the molecular formula C14H13IN4O and a molecular weight of 380.19 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108860305
Molecular FormulaC14H13IN4O
Molecular Weight380.19 g/mol
Exact Mass380.01
IUPAC Name(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\NCCC#N
InChIInChI=1S/C14H13IN4O/c1-10-7-12(15)3-4-13(10)19-14(20)11(8-17)9-18-6-2-5-16/h3-4,7,9,18H,2,6H2,1H3,(H,19,20)/b11-9-
InChIKeyOMYCCCAIMLQYBQ-LUAWRHEFSA-N
XLogP2.45
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-(4-iodo-2-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108860282
methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108860269
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108860187
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860210
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860180
(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
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860053
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860305) is (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is Cc1cc(I)ccc1NC(=O)/C(C#N)=C\NCCC#N.
What is the InChIKey of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is OMYCCCAIMLQYBQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H13IN4O/c1-10-7-12(15)3-4-13(10)19-14(20)11(8-17)9-18-6-2-5-16/h3-4,7,9,18H,2,6H2,1H3,(H,19,20)/b11-9-.
What are the key properties of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 380.19 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).