(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide

C23H31NO3 — CID 134816774

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide
SMILESC[C@@H]1[C@@H](C)C(C)(C)[C@@H](C)C[C@H]1NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C23H31NO3/c1-15-12-19(16(2)17(3)23(15,4)5)24-22(25)9-7-6-8-18-10-11-20-21(13-18)27-14-26-20/h6-11,13,15-17,19H,12,14H2,1-5H3,(H,24,25)/b8-6+,9-7+/t15-,16+,17+,19+/m0/s1
InChIKeyIKTZMLBITMUFBQ-RWAVZVRPSA-N
MW369.51 g/mol
LogP4.81
Rot. Bonds4

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide (PubChem CID 134816774) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide
PubChem CID134816774
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide
SMILESC[C@@H]1[C@@H](C)C(C)(C)[C@@H](C)C[C@H]1NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C23H31NO3/c1-15-12-19(16(2)17(3)23(15,4)5)24-22(25)9-7-6-8-18-10-11-20-21(13-18)27-14-26-20/h6-11,13,15-17,19H,12,14H2,1-5H3,(H,24,25)/b8-6+,9-7+/t15-,16+,17+,19+/m0/s1
InChIKeyIKTZMLBITMUFBQ-RWAVZVRPSA-N
XLogP4.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide
CID 134816947
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)penta-2,4-dien-1-one
CID 53303200
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285
(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 6952618
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 23350355
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide
CID 53302610
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide (CID 134816774) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide is C[C@@H]1[C@@H](C)C(C)(C)[C@@H](C)C[C@H]1NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide?
The InChIKey is IKTZMLBITMUFBQ-RWAVZVRPSA-N. The full InChI is InChI=1S/C23H31NO3/c1-15-12-19(16(2)17(3)23(15,4)5)24-22(25)9-7-6-8-18-10-11-20-21(13-18)27-14-26-20/h6-11,13,15-17,19H,12,14H2,1-5H3,(H,24,25)/b8-6+,9-7+/t15-,16+,17+,19+/m0/s1.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide has a molecular weight of 369.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]penta-2,4-dienamide is sourced from PubChem (CID 134816774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).