(E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide

C24H26N4O3 — CID 46481869

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NCc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C24H26N4O3/c29-24(13-10-21-17-28(27-26-21)16-20-5-2-1-3-6-20)25-15-19-8-11-22(12-9-19)31-18-23-7-4-14-30-23/h1-3,5-6,8-13,17,23H,4,7,14-16,18H2,(H,25,29)/b13-10+
InChIKeyLWMWSUOISYUOGQ-JLHYYAGUSA-N
MW418.50 g/mol
LogP3.21
Rot. Bonds9

About (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 46481869) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
PubChem CID46481869
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NCc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C24H26N4O3/c29-24(13-10-21-17-28(27-26-21)16-20-5-2-1-3-6-20)25-15-19-8-11-22(12-9-19)31-18-23-7-4-14-30-23/h1-3,5-6,8-13,17,23H,4,7,14-16,18H2,(H,25,29)/b13-10+
InChIKeyLWMWSUOISYUOGQ-JLHYYAGUSA-N
XLogP3.21
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.21
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-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-phenoxyacetamide
CID 42961546
2-(2-chlorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961556
(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 26322110
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 120510718
1-[(4-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442981
N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 87002771
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43016025

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide (CID 46481869) is (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)NCc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is LWMWSUOISYUOGQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-24(13-10-21-17-28(27-26-21)16-20-5-2-1-3-6-20)25-15-19-8-11-22(12-9-19)31-18-23-7-4-14-30-23/h1-3,5-6,8-13,17,23H,4,7,14-16,18H2,(H,25,29)/b13-10+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 46481869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).