N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide

C18H33N5O — CID 45222291

IUPACN-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(CC(C)(C)C)CC2
InChIInChI=1S/C18H33N5O/c1-13(2)11-15(19-14(3)24)17-21-20-16-7-8-22(9-10-23(16)17)12-18(4,5)6/h13,15H,7-12H2,1-6H3,(H,19,24)
InChIKeyZIKTTZFKBCFLKD-UHFFFAOYSA-N
MW335.50 g/mol
LogP2.41
Rot. Bonds5

About N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide

N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide (PubChem CID 45222291) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide.

Molecular Properties

Compound NameN-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
PubChem CID45222291
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC NameN-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(CC(C)(C)C)CC2
InChIInChI=1S/C18H33N5O/c1-13(2)11-15(19-14(3)24)17-21-20-16-7-8-22(9-10-23(16)17)12-18(4,5)6/h13,15H,7-12H2,1-6H3,(H,19,24)
InChIKeyZIKTTZFKBCFLKD-UHFFFAOYSA-N
XLogP2.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide with MolForge

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Related Compounds

N-[3-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 45191793
N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 26275850
N-[1-[7-[[4-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45217843
N-[1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45212380
N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 42163878
N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45218418
ethyl 4-[3-[(1R)-1-acetamido-3-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
CID 26339055
N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide
CID 42440465
N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 42190563
N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 45178975
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 42190045
N-[(1R)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
CID 42372971

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
The IUPAC name of N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide (CID 45222291) is N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide.
What is the SMILES notation for N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
The canonical SMILES for N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide is CC(=O)NC(CC(C)C)c1nnc2n1CCN(CC(C)(C)C)CC2.
What is the InChIKey of N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
The InChIKey is ZIKTTZFKBCFLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O/c1-13(2)11-15(19-14(3)24)17-21-20-16-7-8-22(9-10-23(16)17)12-18(4,5)6/h13,15H,7-12H2,1-6H3,(H,19,24).
What are the key properties of N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide has a molecular weight of 335.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide is sourced from PubChem (CID 45222291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).