N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide

C17H30N4O2 — CID 155743160

IUPACN-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide
SMILESCNC(=O)CCc1cn(C(C)(C)CCC(C)(C)CC(C)=O)nn1
InChIInChI=1S/C17H30N4O2/c1-13(22)11-16(2,3)9-10-17(4,5)21-12-14(19-20-21)7-8-15(23)18-6/h12H,7-11H2,1-6H3,(H,18,23)
InChIKeyFWKVFKZFCXPRBE-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.48
Rot. Bonds9

About N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide

N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide (PubChem CID 155743160) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide
PubChem CID155743160
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC NameN-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide
SMILESCNC(=O)CCc1cn(C(C)(C)CCC(C)(C)CC(C)=O)nn1
InChIInChI=1S/C17H30N4O2/c1-13(22)11-16(2,3)9-10-17(4,5)21-12-14(19-20-21)7-8-15(23)18-6/h12H,7-11H2,1-6H3,(H,18,23)
InChIKeyFWKVFKZFCXPRBE-UHFFFAOYSA-N
XLogP2.48
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 155402352
3-[1-(3-aminopropyl)triazol-4-yl]-N-methylpropanamide
CID 139444913
N,N',3,3,6,6-hexamethyloctanediamide
CID 54555561
4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole
CID 130295953
ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide
CID 171080126
5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane
CID 171085101
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide
CID 166418934
N-tert-butyl-2-[(1-tert-butyltriazol-4-yl)methylamino]acetamide
CID 103399299
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
N-[(1-tert-butyltriazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 67952412

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide?
The IUPAC name of N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide (CID 155743160) is N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide.
What is the SMILES notation for N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide?
The canonical SMILES for N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide is CNC(=O)CCc1cn(C(C)(C)CCC(C)(C)CC(C)=O)nn1.
What is the InChIKey of N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide?
The InChIKey is FWKVFKZFCXPRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13(22)11-16(2,3)9-10-17(4,5)21-12-14(19-20-21)7-8-15(23)18-6/h12H,7-11H2,1-6H3,(H,18,23).
What are the key properties of N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide?
N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide has a molecular weight of 322.45 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide is sourced from PubChem (CID 155743160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).