N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide

C20H24ClN3O2 — CID 7323557

IUPACN-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
SMILESC=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)CCC(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C20H24ClN3O2/c1-13(2)15-9-8-14(3)18(12-15)23-24-20(26)11-10-19(25)22-17-7-5-4-6-16(17)21/h4-8,15H,1,9-12H2,2-3H3,(H,22,25)(H,24,26)/b23-18+/t15-/m1/s1
InChIKeyUJKXPMGZUYQULT-SAZKUCFMSA-N
MW373.88 g/mol
LogP4.46
Rot. Bonds6

About N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide

N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide (PubChem CID 7323557) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
PubChem CID7323557
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC NameN-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
SMILESC=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)CCC(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C20H24ClN3O2/c1-13(2)15-9-8-14(3)18(12-15)23-24-20(26)11-10-19(25)22-17-7-5-4-6-16(17)21/h4-8,15H,1,9-12H2,2-3H3,(H,22,25)(H,24,26)/b23-18+/t15-/m1/s1
InChIKeyUJKXPMGZUYQULT-SAZKUCFMSA-N
XLogP4.46
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
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-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
CID 3500280
2-(3-chloro-2-methylanilino)-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 6168052
2-chloro-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 681337
2-chloro-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 4208427
2-(2-methylphenoxy)-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 4041514
4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 38055725
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 6122662
cis-(1S,2R)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2-phenylcyclopropane-1-carboxamide
CID 7296101
4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 5410881
3-methyl-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5337572
N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline
CID 3112322

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide (CID 7323557) is N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide is C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)CCC(=O)Nc2ccccc2Cl)C1.
What is the InChIKey of N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide?
The InChIKey is UJKXPMGZUYQULT-SAZKUCFMSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-13(2)15-9-8-14(3)18(12-15)23-24-20(26)11-10-19(25)22-17-7-5-4-6-16(17)21/h4-8,15H,1,9-12H2,2-3H3,(H,22,25)(H,24,26)/b23-18+/t15-/m1/s1.
What are the key properties of N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide?
N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide has a molecular weight of 373.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide is sourced from PubChem (CID 7323557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).