1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C18H25N5O2 — CID 45223282

IUPAC1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(Cn3cc(CN)nn3)C2)cc1
InChIInChI=1S/C18H25N5O2/c1-25-17-6-4-14(5-7-17)9-18(24)22-8-2-3-15(11-22)12-23-13-16(10-19)20-21-23/h4-7,13,15H,2-3,8-12,19H2,1H3
InChIKeyJOLPZGRNJXGYME-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.23
Rot. Bonds6

About 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 45223282) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID45223282
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(Cn3cc(CN)nn3)C2)cc1
InChIInChI=1S/C18H25N5O2/c1-25-17-6-4-14(5-7-17)9-18(24)22-8-2-3-15(11-22)12-23-13-16(10-19)20-21-23/h4-7,13,15H,2-3,8-12,19H2,1H3
InChIKeyJOLPZGRNJXGYME-UHFFFAOYSA-N
XLogP1.23
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 45223282) is 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCC(Cn3cc(CN)nn3)C2)cc1.
What is the InChIKey of 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is JOLPZGRNJXGYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-25-17-6-4-14(5-7-17)9-18(24)22-8-2-3-15(11-22)12-23-13-16(10-19)20-21-23/h4-7,13,15H,2-3,8-12,19H2,1H3.
What are the key properties of 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 343.43 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 45223282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).