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

C19H26N4O2 — CID 75533647

IUPAC(E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)NCCn2cnnc2C(C)C)cc1
InChIInChI=1S/C19H26N4O2/c1-4-13-25-17-8-5-16(6-9-17)7-10-18(24)20-11-12-23-14-21-22-19(23)15(2)3/h5-10,14-15H,4,11-13H2,1-3H3,(H,20,24)/b10-7+
InChIKeyTZOBOUKXRSDEDO-JXMROGBWSA-N
MW342.44 g/mol
LogP3.02
Rot. Bonds9

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

(E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide (PubChem CID 75533647) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide
PubChem CID75533647
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)NCCn2cnnc2C(C)C)cc1
InChIInChI=1S/C19H26N4O2/c1-4-13-25-17-8-5-16(6-9-17)7-10-18(24)20-11-12-23-14-21-22-19(23)15(2)3/h5-10,14-15H,4,11-13H2,1-3H3,(H,20,24)/b10-7+
InChIKeyTZOBOUKXRSDEDO-JXMROGBWSA-N
XLogP3.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-(4-propoxyphenyl)prop-2-enamide
CID 2791771
(E)-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 121119594
(E)-3-(4-propoxyphenyl)-N-(2-propylpyrazol-3-yl)prop-2-enamide
CID 55778222
(2S)-2-amino-3,3-dimethyl-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]butanamide
CID 119891087
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121033744
(E)-N-(1-aminobutan-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 82354335
methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
CID 55771610
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065
(E)-1-(4-propan-2-ylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774798

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide (CID 75533647) is (E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)NCCn2cnnc2C(C)C)cc1.
What is the InChIKey of (E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide?
The InChIKey is TZOBOUKXRSDEDO-JXMROGBWSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-13-25-17-8-5-16(6-9-17)7-10-18(24)20-11-12-23-14-21-22-19(23)15(2)3/h5-10,14-15H,4,11-13H2,1-3H3,(H,20,24)/b10-7+.
What are the key properties of (E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide?
(E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 342.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 75533647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).