5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

C20H26ClNO — CID 88610945

IUPAC5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)C=CC=C[C@@H]1C[C@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO/c1-14(2)15(3)22-19(23)8-6-5-7-17-13-20(17,4)16-9-11-18(21)12-10-16/h5-12,14-15,17H,13H2,1-4H3,(H,22,23)/t15?,17-,20-/m1/s1
InChIKeyMXNBEHADJUYRKX-LQRGHNGLSA-N
MW331.89 g/mol
LogP4.89
Rot. Bonds6

About 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (PubChem CID 88610945) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
PubChem CID88610945
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC Name5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)C=CC=C[C@@H]1C[C@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO/c1-14(2)15(3)22-19(23)8-6-5-7-17-13-20(17,4)16-9-11-18(21)12-10-16/h5-12,14-15,17H,13H2,1-4H3,(H,22,23)/t15?,17-,20-/m1/s1
InChIKeyMXNBEHADJUYRKX-LQRGHNGLSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The IUPAC name of 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (CID 88610945) is 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.
What is the SMILES notation for 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The canonical SMILES for 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is CC(C)C(C)NC(=O)C=CC=C[C@@H]1C[C@]1(C)c1ccc(Cl)cc1.
What is the InChIKey of 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The InChIKey is MXNBEHADJUYRKX-LQRGHNGLSA-N. The full InChI is InChI=1S/C20H26ClNO/c1-14(2)15(3)22-19(23)8-6-5-7-17-13-20(17,4)16-9-11-18(21)12-10-16/h5-12,14-15,17H,13H2,1-4H3,(H,22,23)/t15?,17-,20-/m1/s1.
What are the key properties of 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide has a molecular weight of 331.89 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-(4-chlorophenyl)-2-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is sourced from PubChem (CID 88610945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).