2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide

C21H22N2O4 — CID 3876341

IUPAC2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O4/c1-14(2)12-22-21(25)16-5-3-4-6-17(16)23-20(24)10-8-15-7-9-18-19(11-15)27-13-26-18/h3-11,14H,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVZLJWSHUCZXRNY-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.45
Rot. Bonds6

About 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide

2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide (PubChem CID 3876341) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
PubChem CID3876341
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O4/c1-14(2)12-22-21(25)16-5-3-4-6-17(16)23-20(24)10-8-15-7-9-18-19(11-15)27-13-26-18/h3-11,14H,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVZLJWSHUCZXRNY-UHFFFAOYSA-N
XLogP3.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 8873846
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclohexylbenzamide
CID 1286179
N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 37003737
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
N-cyclopropyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]benzamide
CID 75616751
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 16551611
N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 6219773
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide (CID 3876341) is 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccccc1NC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is VZLJWSHUCZXRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(2)12-22-21(25)16-5-3-4-6-17(16)23-20(24)10-8-15-7-9-18-19(11-15)27-13-26-18/h3-11,14H,12-13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide?
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 366.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3876341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).