(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide

C17H13Cl2N3O — CID 108842349

IUPAC(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1c(Cl)cccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H13Cl2N3O/c18-14-7-4-8-15(19)16(14)21-11-13(9-20)17(23)22-10-12-5-2-1-3-6-12/h1-8,11,21H,10H2,(H,22,23)/b13-11-
InChIKeyZDBWJYRIEOOTGI-QBFSEMIESA-N
MW346.22 g/mol
LogP4.13
Rot. Bonds5

About (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide

(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide (PubChem CID 108842349) has the molecular formula C17H13Cl2N3O and a molecular weight of 346.22 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
PubChem CID108842349
Molecular FormulaC17H13Cl2N3O
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1c(Cl)cccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H13Cl2N3O/c18-14-7-4-8-15(19)16(14)21-11-13(9-20)17(23)22-10-12-5-2-1-3-6-12/h1-8,11,21H,10H2,(H,22,23)/b13-11-
InChIKeyZDBWJYRIEOOTGI-QBFSEMIESA-N
XLogP4.13
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-2-cyano-3-(2,6-dichloroanilino)prop-2-enoyl]amino]acetic acid
CID 108844207
(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108842178
(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100
(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842194
(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
CID 6213807
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide (CID 108842349) is (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide is N#C/C(=C/Nc1c(Cl)cccc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide?
The InChIKey is ZDBWJYRIEOOTGI-QBFSEMIESA-N. The full InChI is InChI=1S/C17H13Cl2N3O/c18-14-7-4-8-15(19)16(14)21-11-13(9-20)17(23)22-10-12-5-2-1-3-6-12/h1-8,11,21H,10H2,(H,22,23)/b13-11-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide has a molecular weight of 346.22 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide is sourced from PubChem (CID 108842349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).