N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide

C18H24ClN3O2 — CID 5427907

IUPACN-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C1/CCC[C@H](C)C1
InChIInChI=1S/C18H24ClN3O2/c1-12-5-3-6-14(11-12)21-22-18(24)10-9-17(23)20-16-8-4-7-15(19)13(16)2/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H,20,23)(H,22,24)/b21-14-/t12-/m0/s1
InChIKeyQNDYWEGQHDQNHY-NBMDANRKSA-N
MW349.86 g/mol
LogP4.05
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide

N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide (PubChem CID 5427907) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide
PubChem CID5427907
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C1/CCC[C@H](C)C1
InChIInChI=1S/C18H24ClN3O2/c1-12-5-3-6-14(11-12)21-22-18(24)10-9-17(23)20-16-8-4-7-15(19)13(16)2/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H,20,23)(H,22,24)/b21-14-/t12-/m0/s1
InChIKeyQNDYWEGQHDQNHY-NBMDANRKSA-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-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide
CID 4627316
2-(3-chloro-2-methylanilino)-N-[[(3R)-3-methylcyclohexylidene]amino]acetamide
CID 968286
N-(2,4-dichlorophenyl)-N'-[(E)-(3-methylcyclohexylidene)amino]butanediamide
CID 6530772
2-(2-chloroanilino)-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]acetamide
CID 5427861
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-N'-[(Z)-1-cyclopropylethylideneamino]butanediamide
CID 6290102
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092452
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092451
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
N-(2-chlorophenyl)-N'-[(Z)-[(2R)-2-ethylcyclopentylidene]amino]butanediamide
CID 5411162
2-(4-chloro-3-methylphenoxy)-N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]acetamide
CID 5419189

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide (CID 5427907) is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide is Cc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C1/CCC[C@H](C)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide?
The InChIKey is QNDYWEGQHDQNHY-NBMDANRKSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-12-5-3-6-14(11-12)21-22-18(24)10-9-17(23)20-16-8-4-7-15(19)13(16)2/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H,20,23)(H,22,24)/b21-14-/t12-/m0/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide?
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide 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-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide is sourced from PubChem (CID 5427907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).