3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide

C18H31N5O3 — CID 91772869

IUPAC3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCN2C[C@@H](C)O[C@@H](C)C2)C1
InChIInChI=1S/C18H31N5O3/c1-4-23-16(11-24)20-21-18(23)14-7-15(8-14)19-17(25)5-6-22-9-12(2)26-13(3)10-22/h12-15,24H,4-11H2,1-3H3,(H,19,25)/t12-,13+,14?,15?
InChIKeyZGBLPCFAWOMGMY-DGKWVBSXSA-N
MW365.48 g/mol
LogP0.65
Rot. Bonds7

About 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide (PubChem CID 91772869) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide.

Molecular Properties

Compound Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide
PubChem CID91772869
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCN2C[C@@H](C)O[C@@H](C)C2)C1
InChIInChI=1S/C18H31N5O3/c1-4-23-16(11-24)20-21-18(23)14-7-15(8-14)19-17(25)5-6-22-9-12(2)26-13(3)10-22/h12-15,24H,4-11H2,1-3H3,(H,19,25)/t12-,13+,14?,15?
InChIKeyZGBLPCFAWOMGMY-DGKWVBSXSA-N
XLogP0.65
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
The IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide (CID 91772869) is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide.
What is the SMILES notation for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
The canonical SMILES for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide is CCn1c(CO)nnc1C1CC(NC(=O)CCN2C[C@@H](C)O[C@@H](C)C2)C1.
What is the InChIKey of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
The InChIKey is ZGBLPCFAWOMGMY-DGKWVBSXSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-4-23-16(11-24)20-21-18(23)14-7-15(8-14)19-17(25)5-6-22-9-12(2)26-13(3)10-22/h12-15,24H,4-11H2,1-3H3,(H,19,25)/t12-,13+,14?,15?.
What are the key properties of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide?
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide has a molecular weight of 365.48 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]propanamide is sourced from PubChem (CID 91772869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).