2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride

C18H28Cl2N4O3 — CID 154887418

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(C2CCNCC2)nn(Cc2cccc(OC)c2OC)c1=O.Cl.Cl
InChIInChI=1S/C18H26N4O3.2ClH/c1-4-21-17(13-8-10-19-11-9-13)20-22(18(21)23)12-14-6-5-7-15(24-2)16(14)25-3;;/h5-7,13,19H,4,8-12H2,1-3H3;2*1H
InChIKeyLDRASYOKHOAABZ-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.44
Rot. Bonds6

About 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride

2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride (PubChem CID 154887418) has the molecular formula C18H28Cl2N4O3 and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
PubChem CID154887418
Molecular FormulaC18H28Cl2N4O3
Molecular Weight419.35 g/mol
Exact Mass418.15
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(C2CCNCC2)nn(Cc2cccc(OC)c2OC)c1=O.Cl.Cl
InChIInChI=1S/C18H26N4O3.2ClH/c1-4-21-17(13-8-10-19-11-9-13)20-22(18(21)23)12-14-6-5-7-15(24-2)16(14)25-3;;/h5-7,13,19H,4,8-12H2,1-3H3;2*1H
InChIKeyLDRASYOKHOAABZ-UHFFFAOYSA-N
XLogP2.44
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride with MolForge

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Related Compounds

4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154889711
4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154888603
4-ethyl-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 50978136
4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154888489
4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 56754576
4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154911988
2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118255
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)piperidine-1-carboxamide
CID 121115629
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine
CID 79708046
3-[(4-ethyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
CID 50973083
4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 95211659
2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154887362

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride (CID 154887418) is 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride is CCn1c(C2CCNCC2)nn(Cc2cccc(OC)c2OC)c1=O.Cl.Cl.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride?
The InChIKey is LDRASYOKHOAABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.2ClH/c1-4-21-17(13-8-10-19-11-9-13)20-22(18(21)23)12-14-6-5-7-15(24-2)16(14)25-3;;/h5-7,13,19H,4,8-12H2,1-3H3;2*1H.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride?
2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride has a molecular weight of 419.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride is sourced from PubChem (CID 154887418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).