3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide

C18H22N4O3 — CID 47015276

IUPAC3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H22N4O3/c23-18(8-6-13-5-7-14-15(10-13)25-12-24-14)19-11-17-21-20-16-4-2-1-3-9-22(16)17/h5,7,10H,1-4,6,8-9,11-12H2,(H,19,23)
InChIKeyMUFOCWXZZVJEHF-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.98
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide

3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide (PubChem CID 47015276) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
PubChem CID47015276
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H22N4O3/c23-18(8-6-13-5-7-14-15(10-13)25-12-24-14)19-11-17-21-20-16-4-2-1-3-9-22(16)17/h5,7,10H,1-4,6,8-9,11-12H2,(H,19,23)
InChIKeyMUFOCWXZZVJEHF-UHFFFAOYSA-N
XLogP1.98
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111845469
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 55589652
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 30547233
1-(1,3-benzodioxol-5-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
CID 166223021
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
3-(1H-benzimidazol-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71836688
3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 46521646
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31949495
N-[2-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 29087210

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide (CID 47015276) is 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide is O=C(CCc1ccc2c(c1)OCO2)NCc1nnc2n1CCCCC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The InChIKey is MUFOCWXZZVJEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-18(8-6-13-5-7-14-15(10-13)25-12-24-14)19-11-17-21-20-16-4-2-1-3-9-22(16)17/h5,7,10H,1-4,6,8-9,11-12H2,(H,19,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide has a molecular weight of 342.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide is sourced from PubChem (CID 47015276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).