(3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone

C19H26N4O3 — CID 71837182

IUPAC(3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCC(n3cnnc3CC)C2)cc1OCC
InChIInChI=1S/C19H26N4O3/c1-4-18-21-20-13-23(18)15-9-10-22(12-15)19(24)14-7-8-16(25-5-2)17(11-14)26-6-3/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3
InChIKeyHLUOMQJOVJQZNB-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.73
Rot. Bonds7

About (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone

(3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 71837182) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID71837182
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCC(n3cnnc3CC)C2)cc1OCC
InChIInChI=1S/C19H26N4O3/c1-4-18-21-20-13-23(18)15-9-10-22(12-15)19(24)14-7-8-16(25-5-2)17(11-14)26-6-3/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3
InChIKeyHLUOMQJOVJQZNB-UHFFFAOYSA-N
XLogP2.73
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-ethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 110875671
(3,4-diethoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488249
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
(3,4-diethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560243
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
(3-ethoxy-4-propoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491736
methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate
CID 120997687

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 71837182) is (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone is CCOc1ccc(C(=O)N2CCC(n3cnnc3CC)C2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HLUOMQJOVJQZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-4-18-21-20-13-23(18)15-9-10-22(12-15)19(24)14-7-8-16(25-5-2)17(11-14)26-6-3/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3.
What are the key properties of (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
(3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 358.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[3-(3-ethyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71837182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).