(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide

C13H14IN3O — CID 108829739

IUPAC(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\Nc1ccc(I)cc1
InChIInChI=1S/C13H14IN3O/c1-9(2)17-13(18)10(7-15)8-16-12-5-3-11(14)4-6-12/h3-6,8-9,16H,1-2H3,(H,17,18)/b10-8-
InChIKeyIVBUMWDKVXCCCE-NTMALXAHSA-N
MW355.18 g/mol
LogP2.64
Rot. Bonds4

About (Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide

(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide (PubChem CID 108829739) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
PubChem CID108829739
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\Nc1ccc(I)cc1
InChIInChI=1S/C13H14IN3O/c1-9(2)17-13(18)10(7-15)8-16-12-5-3-11(14)4-6-12/h3-6,8-9,16H,1-2H3,(H,17,18)/b10-8-
InChIKeyIVBUMWDKVXCCCE-NTMALXAHSA-N
XLogP2.64
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.64
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)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108818847
(Z)-2-cyano-3-(3-hydroxyanilino)-N-propan-2-ylprop-2-enamide
CID 108829464
2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
CID 108844199
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
(Z)-2-cyano-N-propan-2-yl-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108829770
(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108840258
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108829487
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108837167
2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108844878
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide (CID 108829739) is (Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C\Nc1ccc(I)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide?
The InChIKey is IVBUMWDKVXCCCE-NTMALXAHSA-N. The full InChI is InChI=1S/C13H14IN3O/c1-9(2)17-13(18)10(7-15)8-16-12-5-3-11(14)4-6-12/h3-6,8-9,16H,1-2H3,(H,17,18)/b10-8-.
What are the key properties of (Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide?
(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide has a molecular weight of 355.18 g/mol, XLogP of 2.64, 4 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-iodoanilino)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108829739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).