2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide

C19H24ClN3O — CID 6168052

IUPAC2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
SMILESC=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2cccc(Cl)c2C)C1
InChIInChI=1S/C19H24ClN3O/c1-12(2)15-9-8-13(3)18(10-15)22-23-19(24)11-21-17-7-5-6-16(20)14(17)4/h5-8,15,21H,1,9-11H2,2-4H3,(H,23,24)/b22-18+
InChIKeyMFVXKDCYNHLDKW-RELWKKBWSA-N
MW345.87 g/mol
LogP4.46
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide

2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide (PubChem CID 6168052) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
PubChem CID6168052
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
SMILESC=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2cccc(Cl)c2C)C1
InChIInChI=1S/C19H24ClN3O/c1-12(2)15-9-8-13(3)18(10-15)22-23-19(24)11-21-17-7-5-6-16(20)14(17)4/h5-8,15,21H,1,9-11H2,2-4H3,(H,23,24)/b22-18+
InChIKeyMFVXKDCYNHLDKW-RELWKKBWSA-N
XLogP4.46
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 25367751
N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
CID 7323557
2-chloro-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 681337
N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
CID 3500280
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 6122662
3-methyl-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5337572
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
4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 5410881
(1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide
CID 7428888
N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide
CID 6275499
2-(3-chloro-2-methylanilino)-N-[(E)-1-phenylethylideneamino]acetamide
CID 5427982

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide (CID 6168052) is 2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide is C=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2cccc(Cl)c2C)C1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide?
The InChIKey is MFVXKDCYNHLDKW-RELWKKBWSA-N. The full InChI is InChI=1S/C19H24ClN3O/c1-12(2)15-9-8-13(3)18(10-15)22-23-19(24)11-21-17-7-5-6-16(20)14(17)4/h5-8,15,21H,1,9-11H2,2-4H3,(H,23,24)/b22-18+.
What are the key properties of 2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide?
2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide has a molecular weight of 345.87 g/mol, XLogP of 4.46, 5 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-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide is sourced from PubChem (CID 6168052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).