4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide

C20H16N2O4 — CID 90549798

IUPAC4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H16N2O4/c21-20(24)16-7-3-14(4-8-16)2-1-11-22-19(23)10-6-15-5-9-17-18(12-15)26-13-25-17/h3-10,12H,11,13H2,(H2,21,24)(H,22,23)/b10-6+
InChIKeyISDGPWDQRKZGQG-UXBLZVDNSA-N
MW348.36 g/mol
LogP1.70
Rot. Bonds4

About 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide

4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide (PubChem CID 90549798) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide
PubChem CID90549798
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H16N2O4/c21-20(24)16-7-3-14(4-8-16)2-1-11-22-19(23)10-6-15-5-9-17-18(12-15)26-13-25-17/h3-10,12H,11,13H2,(H2,21,24)(H,22,23)/b10-6+
InChIKeyISDGPWDQRKZGQG-UXBLZVDNSA-N
XLogP1.70
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643334
(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
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
(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
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide
CID 90579320
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
(E)-N-(1-amino-2-methylpropan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 55163529

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide (CID 90549798) is 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide?
The InChIKey is ISDGPWDQRKZGQG-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H16N2O4/c21-20(24)16-7-3-14(4-8-16)2-1-11-22-19(23)10-6-15-5-9-17-18(12-15)26-13-25-17/h3-10,12H,11,13H2,(H2,21,24)(H,22,23)/b10-6+.
What are the key properties of 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide?
4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide has a molecular weight of 348.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90549798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).