[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone

C18H31N5O2 — CID 70740240

IUPAC[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C18H31N5O2/c1-4-23-16(13-21(2)3)19-20-17(23)14-5-9-22(10-6-14)18(24)15-7-11-25-12-8-15/h14-15H,4-13H2,1-3H3
InChIKeyGZRGQRXFUFCMPH-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.49
Rot. Bonds5

About [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone

[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 70740240) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID70740240
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C18H31N5O2/c1-4-23-16(13-21(2)3)19-20-17(23)14-5-9-22(10-6-14)18(24)15-7-11-25-12-8-15/h14-15H,4-13H2,1-3H3
InChIKeyGZRGQRXFUFCMPH-UHFFFAOYSA-N
XLogP1.49
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (CID 70740240) is [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is CCn1c(CN(C)C)nnc1C1CCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is GZRGQRXFUFCMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-4-23-16(13-21(2)3)19-20-17(23)14-5-9-22(10-6-14)18(24)15-7-11-25-12-8-15/h14-15H,4-13H2,1-3H3.
What are the key properties of [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 349.48 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 70740240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).