(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide

C17H18IN3O — CID 108861138

IUPAC(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\Nc1ccc(I)cc1C
InChIInChI=1S/C17H18IN3O/c1-4-8-21(9-5-2)17(22)14(11-19)12-20-16-7-6-15(18)10-13(16)3/h4-7,10,12,20H,1-2,8-9H2,3H3/b14-12-
InChIKeyMHYYTEDEJDMIHK-OWBHPGMISA-N
MW407.26 g/mol
LogP3.62
Rot. Bonds7

About (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide

(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide (PubChem CID 108861138) has the molecular formula C17H18IN3O and a molecular weight of 407.26 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
PubChem CID108861138
Molecular FormulaC17H18IN3O
Molecular Weight407.26 g/mol
Exact Mass407.05
IUPAC Name(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\Nc1ccc(I)cc1C
InChIInChI=1S/C17H18IN3O/c1-4-8-21(9-5-2)17(22)14(11-19)12-20-16-7-6-15(18)10-13(16)3/h4-7,10,12,20H,1-2,8-9H2,3H3/b14-12-
InChIKeyMHYYTEDEJDMIHK-OWBHPGMISA-N
XLogP3.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108844412
(Z)-2-cyano-3-(2,6-dimethylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861312
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861195
(Z)-2-cyano-3-(2-hydroxyanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861125
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846277
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846650
(Z)-2-cyano-3-(3,5-dichloroanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861275
(Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861140
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835151
(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-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide (CID 108861138) is (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide is C=CCN(CC=C)C(=O)/C(C#N)=C\Nc1ccc(I)cc1C.
What is the InChIKey of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide?
The InChIKey is MHYYTEDEJDMIHK-OWBHPGMISA-N. The full InChI is InChI=1S/C17H18IN3O/c1-4-8-21(9-5-2)17(22)14(11-19)12-20-16-7-6-15(18)10-13(16)3/h4-7,10,12,20H,1-2,8-9H2,3H3/b14-12-.
What are the key properties of (Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide?
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide has a molecular weight of 407.26 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 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,N-bis(prop-2-enyl)prop-2-enamide is sourced from PubChem (CID 108861138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).