N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide

C17H29N5O3 — CID 91763520

IUPACN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)C2CCN(C)CC2)C1
InChIInChI=1S/C17H29N5O3/c1-21-5-3-12(4-6-21)17(24)18-14-9-13(10-14)16-20-19-15(11-23)22(16)7-8-25-2/h12-14,23H,3-11H2,1-2H3,(H,18,24)
InChIKeyGPCCQFLGBVXISB-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.12
Rot. Bonds7

About N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide

N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide (PubChem CID 91763520) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide
PubChem CID91763520
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)C2CCN(C)CC2)C1
InChIInChI=1S/C17H29N5O3/c1-21-5-3-12(4-6-21)17(24)18-14-9-13(10-14)16-20-19-15(11-23)22(16)7-8-25-2/h12-14,23H,3-11H2,1-2H3,(H,18,24)
InChIKeyGPCCQFLGBVXISB-UHFFFAOYSA-N
XLogP0.12
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide (CID 91763520) is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide is COCCn1c(CO)nnc1C1CC(NC(=O)C2CCN(C)CC2)C1.
What is the InChIKey of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is GPCCQFLGBVXISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-21-5-3-12(4-6-21)17(24)18-14-9-13(10-14)16-20-19-15(11-23)22(16)7-8-25-2/h12-14,23H,3-11H2,1-2H3,(H,18,24).
What are the key properties of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide?
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 91763520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).