(E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide

C23H26N4O3 — CID 56547470

IUPAC(E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)NC(Cn2cncn2)c2ccccc2)cc1OC
InChIInChI=1S/C23H26N4O3/c1-3-13-30-21-11-9-18(14-22(21)29-2)10-12-23(28)26-20(15-27-17-24-16-25-27)19-7-5-4-6-8-19/h4-12,14,16-17,20H,3,13,15H2,1-2H3,(H,26,28)/b12-10+
InChIKeyMOYJPEDOOMMZEK-ZRDIBKRKSA-N
MW406.49 g/mol
LogP3.65
Rot. Bonds10

About (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide

(E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide (PubChem CID 56547470) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
PubChem CID56547470
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)NC(Cn2cncn2)c2ccccc2)cc1OC
InChIInChI=1S/C23H26N4O3/c1-3-13-30-21-11-9-18(14-22(21)29-2)10-12-23(28)26-20(15-27-17-24-16-25-27)19-7-5-4-6-8-19/h4-12,14,16-17,20H,3,13,15H2,1-2H3,(H,26,28)/b12-10+
InChIKeyMOYJPEDOOMMZEK-ZRDIBKRKSA-N
XLogP3.65
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.65
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)-N-(2-amino-2-oxo-1-phenylethyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 51308733
3-(3-methoxy-4-pentoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4174981
3-(3-methoxy-4-propoxyphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 76859005
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 16575221
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
CID 56547158
(E)-N-[2-(dimethylamino)-1-phenylethyl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24504297
(E)-3-(3-methoxy-4-propoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 46612832
(E)-3-(3-methoxy-4-propoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953593
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 51568231
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide (CID 56547470) is (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide is CCCOc1ccc(/C=C/C(=O)NC(Cn2cncn2)c2ccccc2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is MOYJPEDOOMMZEK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-13-30-21-11-9-18(14-22(21)29-2)10-12-23(28)26-20(15-27-17-24-16-25-27)19-7-5-4-6-8-19/h4-12,14,16-17,20H,3,13,15H2,1-2H3,(H,26,28)/b12-10+.
What are the key properties of (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
(E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 406.49 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 56547470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).