(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide

C28H45NO3 — CID 10765688

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C28H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-28(30)21-19-25-18-20-26-27(23-25)32-24-31-26/h18-21,23H,2-17,22,24H2,1H3,(H,29,30)/b21-19+
InChIKeyMPSQPUUULKJFTN-XUTLUUPISA-N
MW443.67 g/mol
LogP7.81
Rot. Bonds19

About (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide (PubChem CID 10765688) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
PubChem CID10765688
Molecular FormulaC28H45NO3
Molecular Weight443.67 g/mol
Exact Mass443.34
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C28H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-28(30)21-19-25-18-20-26-27(23-25)32-24-31-26/h18-21,23H,2-17,22,24H2,1H3,(H,29,30)/b21-19+
InChIKeyMPSQPUUULKJFTN-XUTLUUPISA-N
XLogP7.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3429739
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
CID 2188993
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide (CID 10765688) is (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide is CCCCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide?
The InChIKey is MPSQPUUULKJFTN-XUTLUUPISA-N. The full InChI is InChI=1S/C28H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-28(30)21-19-25-18-20-26-27(23-25)32-24-31-26/h18-21,23H,2-17,22,24H2,1H3,(H,29,30)/b21-19+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide has a molecular weight of 443.67 g/mol, XLogP of 7.81, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide is sourced from PubChem (CID 10765688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).