4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one

C16H29N5O3 — CID 95214348

IUPAC4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(C(=O)CN(C)CCOC)C2)nn(C)c1=O
InChIInChI=1S/C16H29N5O3/c1-5-21-15(17-19(3)16(21)23)13-7-6-8-20(11-13)14(22)12-18(2)9-10-24-4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeySPZPZNOBTYSYGU-CYBMUJFWSA-N
MW339.44 g/mol
LogP-0.11
Rot. Bonds7

About 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one

4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 95214348) has the molecular formula C16H29N5O3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID95214348
Molecular FormulaC16H29N5O3
Molecular Weight339.44 g/mol
Exact Mass339.23
IUPAC Name4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(C(=O)CN(C)CCOC)C2)nn(C)c1=O
InChIInChI=1S/C16H29N5O3/c1-5-21-15(17-19(3)16(21)23)13-7-6-8-20(11-13)14(22)12-18(2)9-10-24-4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeySPZPZNOBTYSYGU-CYBMUJFWSA-N
XLogP-0.11
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 95214348) is 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCN(C(=O)CN(C)CCOC)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is SPZPZNOBTYSYGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H29N5O3/c1-5-21-15(17-19(3)16(21)23)13-7-6-8-20(11-13)14(22)12-18(2)9-10-24-4/h13H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 339.44 g/mol, XLogP of -0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(3R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95214348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).