2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide

C16H22ClN3O — CID 4627316

IUPAC2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide
SMILESCc1c(Cl)cccc1NCC(=O)NN=C1CCCC(C)C1
InChIInChI=1S/C16H22ClN3O/c1-11-5-3-6-13(9-11)19-20-16(21)10-18-15-8-4-7-14(17)12(15)2/h4,7-8,11,18H,3,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeyCZOQSJPYGPCDBG-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.74
Rot. Bonds4

About 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide

2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide (PubChem CID 4627316) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide
PubChem CID4627316
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide
SMILESCc1c(Cl)cccc1NCC(=O)NN=C1CCCC(C)C1
InChIInChI=1S/C16H22ClN3O/c1-11-5-3-6-13(9-11)19-20-16(21)10-18-15-8-4-7-14(17)12(15)2/h4,7-8,11,18H,3,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeyCZOQSJPYGPCDBG-UHFFFAOYSA-N
XLogP3.74
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.74
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-[[(3R)-3-methylcyclohexylidene]amino]acetamide
CID 968286
2-(2-chloroanilino)-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]acetamide
CID 5427861
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide
CID 5427907
N-(2,4-dichlorophenyl)-N'-[(E)-(3-methylcyclohexylidene)amino]butanediamide
CID 6530772
2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 6168052
2-(4-chloro-3-methylphenoxy)-N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]acetamide
CID 5419189
N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54814911
N,N'-bis[(Z)-[(3R)-3-methylcyclohexylidene]amino]oxamide
CID 40543084
N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]oxamide
CID 27492851
N-(benzylideneamino)-2-(3-chloro-2-methylanilino)acetamide
CID 968237
2-(3-chloro-2-methylanilino)-N-[(E)-1-phenylethylideneamino]acetamide
CID 5427982
N-[4-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]propanamide
CID 54815126

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide (CID 4627316) is 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide is Cc1c(Cl)cccc1NCC(=O)NN=C1CCCC(C)C1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide?
The InChIKey is CZOQSJPYGPCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11-5-3-6-13(9-11)19-20-16(21)10-18-15-8-4-7-14(17)12(15)2/h4,7-8,11,18H,3,5-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide?
2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide has a molecular weight of 307.82 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-N-[(3-methylcyclohexylidene)amino]acetamide is sourced from PubChem (CID 4627316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).