6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide

C25H27ClN4O3 — CID 4115893

IUPAC6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide
SMILESCCC(C(=O)c1ccccc1)C(CCCC(=O)Nc1ccc(Cl)cc1C)=NNC(=O)CC#N
InChIInChI=1S/C25H27ClN4O3/c1-3-20(25(33)18-8-5-4-6-9-18)22(29-30-24(32)14-15-27)10-7-11-23(31)28-21-13-12-19(26)16-17(21)2/h4-6,8-9,12-13,16,20H,3,7,10-11,14H2,1-2H3,(H,28,31)(H,30,32)
InChIKeyLGVBOCWNLHSZQF-UHFFFAOYSA-N
MW466.97 g/mol
LogP5.05
Rot. Bonds11

About 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide

6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide (PubChem CID 4115893) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide.

Molecular Properties

Compound Name6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide
PubChem CID4115893
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide
SMILESCCC(C(=O)c1ccccc1)C(CCCC(=O)Nc1ccc(Cl)cc1C)=NNC(=O)CC#N
InChIInChI=1S/C25H27ClN4O3/c1-3-20(25(33)18-8-5-4-6-9-18)22(29-30-24(32)14-15-27)10-7-11-23(31)28-21-13-12-19(26)16-17(21)2/h4-6,8-9,12-13,16,20H,3,7,10-11,14H2,1-2H3,(H,28,31)(H,30,32)
InChIKeyLGVBOCWNLHSZQF-UHFFFAOYSA-N
XLogP5.05
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6110651
N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
CID 168522119
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
4-(2-aminophenoxy)-N-(4-chloro-2-methylphenyl)butanamide
CID 84552445
N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide
CID 3462359
N-(4-chloro-2-methylphenyl)-3-(2-ethoxyphenoxy)propanamide
CID 17425680
3-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)propanamide
CID 26687749
N-(4-chloro-2-methylphenyl)-2-cyanobutanamide
CID 55207021
N-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26664486
N-(4-chloro-2-methylphenyl)-3-(2-chlorophenoxy)propanamide
CID 39088317
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide?
The IUPAC name of 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide (CID 4115893) is 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide.
What is the SMILES notation for 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide?
The canonical SMILES for 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide is CCC(C(=O)c1ccccc1)C(CCCC(=O)Nc1ccc(Cl)cc1C)=NNC(=O)CC#N.
What is the InChIKey of 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide?
The InChIKey is LGVBOCWNLHSZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-3-20(25(33)18-8-5-4-6-9-18)22(29-30-24(32)14-15-27)10-7-11-23(31)28-21-13-12-19(26)16-17(21)2/h4-6,8-9,12-13,16,20H,3,7,10-11,14H2,1-2H3,(H,28,31)(H,30,32).
What are the key properties of 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide?
6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide has a molecular weight of 466.97 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-N-(4-chloro-2-methylphenyl)-5-[(2-cyanoacetyl)hydrazinylidene]octanamide is sourced from PubChem (CID 4115893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).