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

C20H25NO3 — CID 134816947

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide
SMILESCCC1CCC[C@H](NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H25NO3/c1-2-15-7-5-8-17(12-15)21-20(22)9-4-3-6-16-10-11-18-19(13-16)24-14-23-18/h3-4,6,9-11,13,15,17H,2,5,7-8,12,14H2,1H3,(H,21,22)/b6-3+,9-4+/t15?,17-/m0/s1
InChIKeyILEVXLHTIMWAJX-KBYPTMKYSA-N
MW327.42 g/mol
LogP4.07
Rot. Bonds5

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

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide (PubChem CID 134816947) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide
PubChem CID134816947
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide
SMILESCCC1CCC[C@H](NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H25NO3/c1-2-15-7-5-8-17(12-15)21-20(22)9-4-3-6-16-10-11-18-19(13-16)24-14-23-18/h3-4,6,9-11,13,15,17H,2,5,7-8,12,14H2,1H3,(H,21,22)/b6-3+,9-4+/t15?,17-/m0/s1
InChIKeyILEVXLHTIMWAJX-KBYPTMKYSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.07
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'}

Analyze (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen
CID 160833864
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-dicyclohexylpenta-2,4-dienamide
CID 88780505
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324
(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
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 117054520
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide (CID 134816947) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide is CCC1CCC[C@H](NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide?
The InChIKey is ILEVXLHTIMWAJX-KBYPTMKYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-15-7-5-8-17(12-15)21-20(22)9-4-3-6-16-10-11-18-19(13-16)24-14-23-18/h3-4,6,9-11,13,15,17H,2,5,7-8,12,14H2,1H3,(H,21,22)/b6-3+,9-4+/t15?,17-/m0/s1.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide has a molecular weight of 327.42 g/mol, XLogP of 4.07, 5 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-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide is sourced from PubChem (CID 134816947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).