5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide

C52H64N2O11 — CID 173186237

IUPAC5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide
SMILESCC(C=CC(=O)NCC(C)CO)=Cc1ccc2c(c1)OCO2.CCC(C=CC(=O)O)=Cc1ccc2c(c1)OCO2.CCCCCCCCNC(=O)C=CC(C)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29NO3.C17H21NO4.C14H14O4/c1-3-4-5-6-7-8-13-22-21(23)12-9-17(2)14-18-10-11-19-20(15-18)25-16-24-19;1-12(3-6-17(20)18-9-13(2)10-19)7-14-4-5-15-16(8-14)22-11-21-15;1-2-10(4-6-14(15)16)7-11-3-5-12-13(8-11)18-9-17-12/h9-12,14-15H,3-8,13,16H2,1-2H3,(H,22,23);3-8,13,19H,9-11H2,1-2H3,(H,18,20);3-8H,2,9H2,1H3,(H,15,16)
InChIKeyLBHHIZYLOGNVGO-UHFFFAOYSA-N
MW893.09 g/mol
LogP9.82
Rot. Bonds20

About 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide

5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide (PubChem CID 173186237) has the molecular formula C52H64N2O11 and a molecular weight of 893.09 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide
PubChem CID173186237
Molecular FormulaC52H64N2O11
Molecular Weight893.09 g/mol
Exact Mass892.45
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide
SMILESCC(C=CC(=O)NCC(C)CO)=Cc1ccc2c(c1)OCO2.CCC(C=CC(=O)O)=Cc1ccc2c(c1)OCO2.CCCCCCCCNC(=O)C=CC(C)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29NO3.C17H21NO4.C14H14O4/c1-3-4-5-6-7-8-13-22-21(23)12-9-17(2)14-18-10-11-19-20(15-18)25-16-24-19;1-12(3-6-17(20)18-9-13(2)10-19)7-14-4-5-15-16(8-14)22-11-21-15;1-2-10(4-6-14(15)16)7-11-3-5-12-13(8-11)18-9-17-12/h9-12,14-15H,3-8,13,16H2,1-2H3,(H,22,23);3-8,13,19H,9-11H2,1-2H3,(H,18,20);3-8H,2,9H2,1H3,(H,15,16)
InChIKeyLBHHIZYLOGNVGO-UHFFFAOYSA-N
XLogP9.82
TPSA171.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.09
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide with MolForge

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Related Compounds

(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
CID 73153067
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide (CID 173186237) is 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide is CC(C=CC(=O)NCC(C)CO)=Cc1ccc2c(c1)OCO2.CCC(C=CC(=O)O)=Cc1ccc2c(c1)OCO2.CCCCCCCCNC(=O)C=CC(C)=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide?
The InChIKey is LBHHIZYLOGNVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3.C17H21NO4.C14H14O4/c1-3-4-5-6-7-8-13-22-21(23)12-9-17(2)14-18-10-11-19-20(15-18)25-16-24-19;1-12(3-6-17(20)18-9-13(2)10-19)7-14-4-5-15-16(8-14)22-11-21-15;1-2-10(4-6-14(15)16)7-11-3-5-12-13(8-11)18-9-17-12/h9-12,14-15H,3-8,13,16H2,1-2H3,(H,22,23);3-8,13,19H,9-11H2,1-2H3,(H,18,20);3-8H,2,9H2,1H3,(H,15,16).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide?
5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide has a molecular weight of 893.09 g/mol, XLogP of 9.82, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide is sourced from PubChem (CID 173186237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).