(E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide

C20H18N4O3 — CID 121176257

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC(Cn1nccn1)c1ccccc1
InChIInChI=1S/C20H18N4O3/c25-20(9-7-15-6-8-18-19(12-15)27-14-26-18)23-17(13-24-21-10-11-22-24)16-4-2-1-3-5-16/h1-12,17H,13-14H2,(H,23,25)/b9-7+
InChIKeyFWHQTUNVRLCWLE-VQHVLOKHSA-N
MW362.39 g/mol
LogP2.58
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide (PubChem CID 121176257) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide
PubChem CID121176257
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC(Cn1nccn1)c1ccccc1
InChIInChI=1S/C20H18N4O3/c25-20(9-7-15-6-8-18-19(12-15)27-14-26-18)23-17(13-24-21-10-11-22-24)16-4-2-1-3-5-16/h1-12,17H,13-14H2,(H,23,25)/b9-7+
InChIKeyFWHQTUNVRLCWLE-VQHVLOKHSA-N
XLogP2.58
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9148750
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide
CID 78779317
(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
(3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 68939944
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide (CID 121176257) is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NC(Cn1nccn1)c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is FWHQTUNVRLCWLE-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-20(9-7-15-6-8-18-19(12-15)27-14-26-18)23-17(13-24-21-10-11-22-24)16-4-2-1-3-5-16/h1-12,17H,13-14H2,(H,23,25)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 121176257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).