(E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide

C14H16INO3 — CID 71498828

IUPAC(E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1cc(I)c2c(c1)OCO2
InChIInChI=1S/C14H16INO3/c1-9(2)7-16-13(17)4-3-10-5-11(15)14-12(6-10)18-8-19-14/h3-6,9H,7-8H2,1-2H3,(H,16,17)/b4-3+
InChIKeyONGMVYODTHIDLO-ONEGZZNKSA-N
MW373.19 g/mol
LogP2.81
Rot. Bonds4

About (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide

(E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 71498828) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID71498828
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Name(E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1cc(I)c2c(c1)OCO2
InChIInChI=1S/C14H16INO3/c1-9(2)7-16-13(17)4-3-10-5-11(15)14-12(6-10)18-8-19-14/h3-6,9H,7-8H2,1-2H3,(H,16,17)/b4-3+
InChIKeyONGMVYODTHIDLO-ONEGZZNKSA-N
XLogP2.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
CID 585120
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide
CID 6324843
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide
CID 6442405
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
CID 3876341

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide (CID 71498828) is (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide is CC(C)CNC(=O)/C=C/c1cc(I)c2c(c1)OCO2.
What is the InChIKey of (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is ONGMVYODTHIDLO-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16INO3/c1-9(2)7-16-13(17)4-3-10-5-11(15)14-12(6-10)18-8-19-14/h3-6,9H,7-8H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide?
(E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 373.19 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-iodo-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 71498828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).