1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

C20H30ClN5 — CID 72839642

IUPAC1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine
SMILESCc1nc(CN(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)n(C)n1
InChIInChI=1S/C20H30ClN5/c1-16-22-20(25(3)23-16)15-24(2)13-18-5-4-11-26(14-18)12-10-17-6-8-19(21)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyHZOFEVAHUZWKCT-UHFFFAOYSA-N
MW375.95 g/mol
LogP3.16
Rot. Bonds7

About 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine (PubChem CID 72839642) has the molecular formula C20H30ClN5 and a molecular weight of 375.95 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine
PubChem CID72839642
Molecular FormulaC20H30ClN5
Molecular Weight375.95 g/mol
Exact Mass375.22
IUPAC Name1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine
SMILESCc1nc(CN(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)n(C)n1
InChIInChI=1S/C20H30ClN5/c1-16-22-20(25(3)23-16)15-24(2)13-18-5-4-11-26(14-18)12-10-17-6-8-19(21)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyHZOFEVAHUZWKCT-UHFFFAOYSA-N
XLogP3.16
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.95
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine (CID 72839642) is 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine is Cc1nc(CN(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)n(C)n1.
What is the InChIKey of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine?
The InChIKey is HZOFEVAHUZWKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5/c1-16-22-20(25(3)23-16)15-24(2)13-18-5-4-11-26(14-18)12-10-17-6-8-19(21)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3.
What are the key properties of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine?
1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine has a molecular weight of 375.95 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 72839642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).