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

C14H16IN3O — CID 108820269

IUPAC(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1ccc(I)cc1C
InChIInChI=1S/C14H16IN3O/c1-3-6-17-14(19)11(8-16)9-18-13-5-4-12(15)7-10(13)2/h4-5,7,9,18H,3,6H2,1-2H3,(H,17,19)/b11-9-
InChIKeyMXHXQDQVKWIITG-LUAWRHEFSA-N
MW369.21 g/mol
LogP2.95
Rot. Bonds5

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

(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide (PubChem CID 108820269) has the molecular formula C14H16IN3O and a molecular weight of 369.21 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
PubChem CID108820269
Molecular FormulaC14H16IN3O
Molecular Weight369.21 g/mol
Exact Mass369.03
IUPAC Name(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1ccc(I)cc1C
InChIInChI=1S/C14H16IN3O/c1-3-6-17-14(19)11(8-16)9-18-13-5-4-12(15)7-10(13)2/h4-5,7,9,18H,3,6H2,1-2H3,(H,17,19)/b11-9-
InChIKeyMXHXQDQVKWIITG-LUAWRHEFSA-N
XLogP2.95
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.95
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-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
(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-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108844412
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826980
(Z)-2-cyano-3-(2-ethylanilino)-N-propylprop-2-enamide
CID 108820394
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846650
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820177
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide (CID 108820269) is (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\Nc1ccc(I)cc1C.
What is the InChIKey of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide?
The InChIKey is MXHXQDQVKWIITG-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16IN3O/c1-3-6-17-14(19)11(8-16)9-18-13-5-4-12(15)7-10(13)2/h4-5,7,9,18H,3,6H2,1-2H3,(H,17,19)/b11-9-.
What are the key properties of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide?
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide has a molecular weight of 369.21 g/mol, XLogP of 2.95, 5 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-propylprop-2-enamide is sourced from PubChem (CID 108820269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).