N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide

C17H16ClN3O — CID 162526973

IUPACN-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide
SMILES[H]/N=C(\C)c1cc(-c2cc(Cl)cc(NC(=O)C=C)c2)ccc1N
InChIInChI=1S/C17H16ClN3O/c1-3-17(22)21-14-7-12(6-13(18)9-14)11-4-5-16(20)15(8-11)10(2)19/h3-9,19H,1,20H2,2H3,(H,21,22)/b19-10+
InChIKeyOZYBYAHPQOAEIS-VXLYETTFSA-N
MW313.79 g/mol
LogP4.10
Rot. Bonds4

About N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide

N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide (PubChem CID 162526973) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide
PubChem CID162526973
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC NameN-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide
SMILES[H]/N=C(\C)c1cc(-c2cc(Cl)cc(NC(=O)C=C)c2)ccc1N
InChIInChI=1S/C17H16ClN3O/c1-3-17(22)21-14-7-12(6-13(18)9-14)11-4-5-16(20)15(8-11)10(2)19/h3-9,19H,1,20H2,2H3,(H,21,22)/b19-10+
InChIKeyOZYBYAHPQOAEIS-VXLYETTFSA-N
XLogP4.10
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide?
The IUPAC name of N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide (CID 162526973) is N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide is [H]/N=C(\C)c1cc(-c2cc(Cl)cc(NC(=O)C=C)c2)ccc1N.
What is the InChIKey of N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide?
The InChIKey is OZYBYAHPQOAEIS-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-3-17(22)21-14-7-12(6-13(18)9-14)11-4-5-16(20)15(8-11)10(2)19/h3-9,19H,1,20H2,2H3,(H,21,22)/b19-10+.
What are the key properties of N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide?
N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide has a molecular weight of 313.79 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide is sourced from PubChem (CID 162526973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).