(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen

C36H48N2O6 — CID 160833864

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)NC1CCCCC1.O=C(CCCCc1ccc2c(c1)OCO2)NC1CCCCC1.[H][H]
InChIInChI=1S/C18H25NO3.C18H21NO3.H2/c2*20-18(19-15-7-2-1-3-8-15)9-5-4-6-14-10-11-16-17(12-14)22-13-21-16;/h10-12,15H,1-9,13H2,(H,19,20);4-6,9-12,15H,1-3,7-8,13H2,(H,19,20);1H/b;6-4+,9-5+;
InChIKeySHDRUKGVYFNUOW-HZCURYQCSA-N
MW604.79 g/mol
LogP7.26
Rot. Bonds10

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen (PubChem CID 160833864) has the molecular formula C36H48N2O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen
PubChem CID160833864
Molecular FormulaC36H48N2O6
Molecular Weight604.79 g/mol
Exact Mass604.35
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)NC1CCCCC1.O=C(CCCCc1ccc2c(c1)OCO2)NC1CCCCC1.[H][H]
InChIInChI=1S/C18H25NO3.C18H21NO3.H2/c2*20-18(19-15-7-2-1-3-8-15)9-5-4-6-14-10-11-16-17(12-14)22-13-21-16;/h10-12,15H,1-9,13H2,(H,19,20);4-6,9-12,15H,1-3,7-8,13H2,(H,19,20);1H/b;6-4+,9-5+;
InChIKeySHDRUKGVYFNUOW-HZCURYQCSA-N
XLogP7.26
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide
CID 134816947
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-dicyclohexylpenta-2,4-dienamide
CID 88780505
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
CID 17405781
(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
CID 6724103
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen?
The IUPAC name of (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) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NC1CCCCC1.O=C(CCCCc1ccc2c(c1)OCO2)NC1CCCCC1.[H][H].
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen?
The InChIKey is SHDRUKGVYFNUOW-HZCURYQCSA-N. The full InChI is InChI=1S/C18H25NO3.C18H21NO3.H2/c2*20-18(19-15-7-2-1-3-8-15)9-5-4-6-14-10-11-16-17(12-14)22-13-21-16;/h10-12,15H,1-9,13H2,(H,19,20);4-6,9-12,15H,1-3,7-8,13H2,(H,19,20);1H/b;6-4+,9-5+;.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen has a molecular weight of 604.79 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-cyclohexylpenta-2,4-dienamide;5-(1,3-benzodioxol-5-yl)-N-cyclohexylpentanamide;molecular hydrogen is sourced from PubChem (CID 160833864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).