(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide

C18H15IN4O2 — CID 108818847

IUPAC(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(I)cc2)cc1
InChIInChI=1S/C18H15IN4O2/c1-12(24)22-16-6-8-17(9-7-16)23-18(25)13(10-20)11-21-15-4-2-14(19)3-5-15/h2-9,11,21H,1H3,(H,22,24)(H,23,25)/b13-11-
InChIKeyDSWRFGAKSXPFHD-QBFSEMIESA-N
MW446.25 g/mol
LogP3.71
Rot. Bonds5

About (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide

(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide (PubChem CID 108818847) has the molecular formula C18H15IN4O2 and a molecular weight of 446.25 g/mol. Its IUPAC name is (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
PubChem CID108818847
Molecular FormulaC18H15IN4O2
Molecular Weight446.25 g/mol
Exact Mass446.02
IUPAC Name(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(I)cc2)cc1
InChIInChI=1S/C18H15IN4O2/c1-12(24)22-16-6-8-17(9-7-16)23-18(25)13(10-20)11-21-15-4-2-14(19)3-5-15/h2-9,11,21H,1H3,(H,22,24)(H,23,25)/b13-11-
InChIKeyDSWRFGAKSXPFHD-QBFSEMIESA-N
XLogP3.71
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 53.71
H-Bond Donors ≤ 53
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-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-ethylanilino)prop-2-enamide
CID 108818617
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108829739
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-3-(3-acetamidoanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827436
(Z)-3-(4-acetamidoanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832812
2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
CID 108844199
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817306
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide (CID 108818847) is (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide is CC(=O)Nc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(I)cc2)cc1.
What is the InChIKey of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide?
The InChIKey is DSWRFGAKSXPFHD-QBFSEMIESA-N. The full InChI is InChI=1S/C18H15IN4O2/c1-12(24)22-16-6-8-17(9-7-16)23-18(25)13(10-20)11-21-15-4-2-14(19)3-5-15/h2-9,11,21H,1H3,(H,22,24)(H,23,25)/b13-11-.
What are the key properties of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide?
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide has a molecular weight of 446.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide is sourced from PubChem (CID 108818847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).