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

C20H20IN3O — CID 108830112

IUPAC(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\Nc1ccc(I)cc1
InChIInChI=1S/C20H20IN3O/c1-15(2)24(14-16-6-4-3-5-7-16)20(25)17(12-22)13-23-19-10-8-18(21)9-11-19/h3-11,13,15,23H,14H2,1-2H3/b17-13-
InChIKeyOZQJWPSMERIKQE-LGMDPLHJSA-N
MW445.30 g/mol
LogP4.55
Rot. Bonds6

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

(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide (PubChem CID 108830112) has the molecular formula C20H20IN3O and a molecular weight of 445.30 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
PubChem CID108830112
Molecular FormulaC20H20IN3O
Molecular Weight445.30 g/mol
Exact Mass445.07
IUPAC Name(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\Nc1ccc(I)cc1
InChIInChI=1S/C20H20IN3O/c1-15(2)24(14-16-6-4-3-5-7-16)20(25)17(12-22)13-23-19-10-8-18(21)9-11-19/h3-11,13,15,23H,14H2,1-2H3/b17-13-
InChIKeyOZQJWPSMERIKQE-LGMDPLHJSA-N
XLogP4.55
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.55
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830137
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
(Z)-N-benzyl-2-cyano-3-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-N-benzyl-2-cyano-N-propan-2-yl-3-(1,3-thiazol-2-ylamino)prop-2-enamide
CID 108829976
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897
(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830179

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide (CID 108830112) is (Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\Nc1ccc(I)cc1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide?
The InChIKey is OZQJWPSMERIKQE-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H20IN3O/c1-15(2)24(14-16-6-4-3-5-7-16)20(25)17(12-22)13-23-19-10-8-18(21)9-11-19/h3-11,13,15,23H,14H2,1-2H3/b17-13-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide has a molecular weight of 445.30 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108830112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).