1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine

C18H28N6O2 — CID 118165377

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCOc1ccc(CCN(C)C2CCN(c3n[nH]c(N)n3)CC2)cc1OC
InChIInChI=1S/C18H28N6O2/c1-23(9-6-13-4-5-15(25-2)16(12-13)26-3)14-7-10-24(11-8-14)18-20-17(19)21-22-18/h4-5,12,14H,6-11H2,1-3H3,(H3,19,20,21,22)
InChIKeyCOBYIEAXKYBSSC-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.55
Rot. Bonds7

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine (PubChem CID 118165377) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
PubChem CID118165377
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCOc1ccc(CCN(C)C2CCN(c3n[nH]c(N)n3)CC2)cc1OC
InChIInChI=1S/C18H28N6O2/c1-23(9-6-13-4-5-15(25-2)16(12-13)26-3)14-7-10-24(11-8-14)18-20-17(19)21-22-18/h4-5,12,14H,6-11H2,1-3H3,(H3,19,20,21,22)
InChIKeyCOBYIEAXKYBSSC-UHFFFAOYSA-N
XLogP1.55
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165413
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
CID 118165197
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride
CID 122602630
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 95894366
2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol
CID 122602556
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-N-methylpiperidin-4-amine
CID 118165359
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 56908817
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
CID 30673499
1-(1H-benzimidazol-2-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
CID 45247036
5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 121410354
3-(4-ethoxypiperidin-1-yl)-1H-1,2,4-triazol-5-amine
CID 66276875

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine (CID 118165377) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine is COc1ccc(CCN(C)C2CCN(c3n[nH]c(N)n3)CC2)cc1OC.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine?
The InChIKey is COBYIEAXKYBSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-23(9-6-13-4-5-15(25-2)16(12-13)26-3)14-7-10-24(11-8-14)18-20-17(19)21-22-18/h4-5,12,14H,6-11H2,1-3H3,(H3,19,20,21,22).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine has a molecular weight of 360.46 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 118165377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).