1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

C20H31N5O — CID 70753687

IUPAC1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C20H31N5O/c1-5-25-19(15-23(2)3)21-22-20(25)17-9-11-24(12-10-17)14-16-7-6-8-18(13-16)26-4/h6-8,13,17H,5,9-12,14-15H2,1-4H3
InChIKeyJKGZIXAVGDIKFR-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.75
Rot. Bonds7

About 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (PubChem CID 70753687) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
PubChem CID70753687
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C20H31N5O/c1-5-25-19(15-23(2)3)21-22-20(25)17-9-11-24(12-10-17)14-16-7-6-8-18(13-16)26-4/h6-8,13,17H,5,9-12,14-15H2,1-4H3
InChIKeyJKGZIXAVGDIKFR-UHFFFAOYSA-N
XLogP2.75
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (CID 70753687) is 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is CCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(OC)c2)CC1.
What is the InChIKey of 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is JKGZIXAVGDIKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-5-25-19(15-23(2)3)21-22-20(25)17-9-11-24(12-10-17)14-16-7-6-8-18(13-16)26-4/h6-8,13,17H,5,9-12,14-15H2,1-4H3.
What are the key properties of 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 357.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70753687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).