N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide

C18H24ClN3O2 — CID 3497267

IUPACN-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
SMILESCC(CC(=O)Nc1ccc(Cl)cc1C)=NNC(=O)C1CCCCC1
InChIInChI=1S/C18H24ClN3O2/c1-12-10-15(19)8-9-16(12)20-17(23)11-13(2)21-22-18(24)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyBHPQHIYZXQZFAX-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.05
Rot. Bonds5

About N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide

N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide (PubChem CID 3497267) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
PubChem CID3497267
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC NameN-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
SMILESCC(CC(=O)Nc1ccc(Cl)cc1C)=NNC(=O)C1CCCCC1
InChIInChI=1S/C18H24ClN3O2/c1-12-10-15(19)8-9-16(12)20-17(23)11-13(2)21-22-18(24)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyBHPQHIYZXQZFAX-UHFFFAOYSA-N
XLogP4.05
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[2-(4-chloro-2-methylanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265532
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CID 7270871
(3Z)-N-(4-chloro-2-methylphenyl)-3-[[(2R)-2-methoxy-2-phenylacetyl]hydrazinylidene]butanamide
CID 7270870
1-acetyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 47118469
N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]cyclopentanecarboxamide
CID 25237610
N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
CID 17369175
4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide
CID 109150231
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
1-(4-chloro-2-methylphenyl)-3-cycloheptylurea
CID 47132649
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 112998029
N-(4-chloro-2-methylphenyl)-N'-propan-2-ylpropanediamide
CID 108940886
N-[(E)-1-(4-chlorophenyl)ethylideneamino]cyclopentanecarboxamide
CID 25237608

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide?
The IUPAC name of N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide (CID 3497267) is N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide.
What is the SMILES notation for N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide?
The canonical SMILES for N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide is CC(CC(=O)Nc1ccc(Cl)cc1C)=NNC(=O)C1CCCCC1.
What is the InChIKey of N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide?
The InChIKey is BHPQHIYZXQZFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-12-10-15(19)8-9-16(12)20-17(23)11-13(2)21-22-18(24)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H,20,23)(H,22,24).
What are the key properties of N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide?
N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide has a molecular weight of 349.86 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide is sourced from PubChem (CID 3497267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).