N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide

C18H17ClN4O2 — CID 11068273

IUPACN-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
SMILESCC(=N\NC(=O)c1ccccc1)/C(C)=N/NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O2/c1-12(20-22-17(24)14-6-4-3-5-7-14)13(2)21-23-18(25)15-8-10-16(19)11-9-15/h3-11H,1-2H3,(H,22,24)(H,23,25)/b20-12+,21-13+
InChIKeyXFYSTPXPJOJPCH-ZIOPAAQOSA-N
MW356.81 g/mol
LogP3.25
Rot. Bonds5

About N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide

N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide (PubChem CID 11068273) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
PubChem CID11068273
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC NameN-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
SMILESCC(=N\NC(=O)c1ccccc1)/C(C)=N/NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O2/c1-12(20-22-17(24)14-6-4-3-5-7-14)13(2)21-23-18(25)15-8-10-16(19)11-9-15/h3-11H,1-2H3,(H,22,24)(H,23,25)/b20-12+,21-13+
InChIKeyXFYSTPXPJOJPCH-ZIOPAAQOSA-N
XLogP3.25
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate
CID 139076387
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
4-chloro-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 3643342
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-phenylbenzamide
CID 4099820
4-chloro-N-[(Z)-1,1,1-trifluoropropan-2-ylideneamino]benzamide
CID 59956653
N-[1-(4-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 137153590
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-4-chlorobenzamide
CID 5416580
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135578375
N-[(E)-1-chloropropan-2-ylideneamino]benzamide
CID 5380278
4-chloro-N-[(Z)-1-cyclopropylethylideneamino]benzamide
CID 5398069
1-methyl-N-[(E)-1-phenylethylideneamino]pyridin-1-ium-4-carboxamide
CID 51056262
4-chloro-N-[1-(2,2,3,3-tetramethylcyclopropyl)ethylideneamino]benzamide
CID 678796

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide?
The IUPAC name of N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide (CID 11068273) is N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide.
What is the SMILES notation for N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide?
The canonical SMILES for N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide is CC(=N\NC(=O)c1ccccc1)/C(C)=N/NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide?
The InChIKey is XFYSTPXPJOJPCH-ZIOPAAQOSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-12(20-22-17(24)14-6-4-3-5-7-14)13(2)21-23-18(25)15-8-10-16(19)11-9-15/h3-11H,1-2H3,(H,22,24)(H,23,25)/b20-12+,21-13+.
What are the key properties of N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide?
N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide has a molecular weight of 356.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide is sourced from PubChem (CID 11068273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).