N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide

C19H26N4O3 — CID 91766697

IUPACN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2c(C)cccc2C)C1
InChIInChI=1S/C19H26N4O3/c1-12-5-4-6-13(2)17(12)19(25)20-15-9-14(10-15)18-22-21-16(11-24)23(18)7-8-26-3/h4-6,14-15,24H,7-11H2,1-3H3,(H,20,25)
InChIKeyDEMVYQHWXQOVNA-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.71
Rot. Bonds7

About N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide

N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide (PubChem CID 91766697) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide
PubChem CID91766697
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2c(C)cccc2C)C1
InChIInChI=1S/C19H26N4O3/c1-12-5-4-6-13(2)17(12)19(25)20-15-9-14(10-15)18-22-21-16(11-24)23(18)7-8-26-3/h4-6,14-15,24H,7-11H2,1-3H3,(H,20,25)
InChIKeyDEMVYQHWXQOVNA-UHFFFAOYSA-N
XLogP1.71
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-2,6-dimethylbenzamide?
The IUPAC name of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide (CID 91766697) is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide is COCCn1c(CO)nnc1C1CC(NC(=O)c2c(C)cccc2C)C1.
What is the InChIKey of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide?
The InChIKey is DEMVYQHWXQOVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-12-5-4-6-13(2)17(12)19(25)20-15-9-14(10-15)18-22-21-16(11-24)23(18)7-8-26-3/h4-6,14-15,24H,7-11H2,1-3H3,(H,20,25).
What are the key properties of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide?
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylbenzamide has a molecular weight of 358.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2,6-dimethylbenzamide is sourced from PubChem (CID 91766697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).