2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide

C18H24N4O2 — CID 47017160

IUPAC2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESCOc1cccc(CC(=O)NCCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C18H24N4O2/c1-24-15-7-5-6-14(12-15)13-18(23)19-10-9-17-21-20-16-8-3-2-4-11-22(16)17/h5-7,12H,2-4,8-11,13H2,1H3,(H,19,23)
InChIKeyLETPRPNTBDBXND-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.91
Rot. Bonds6

About 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide

2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (PubChem CID 47017160) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
PubChem CID47017160
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESCOc1cccc(CC(=O)NCCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C18H24N4O2/c1-24-15-7-5-6-14(12-15)13-18(23)19-10-9-17-21-20-16-8-3-2-4-11-22(16)17/h5-7,12H,2-4,8-11,13H2,1H3,(H,19,23)
InChIKeyLETPRPNTBDBXND-UHFFFAOYSA-N
XLogP1.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (CID 47017160) is 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is COc1cccc(CC(=O)NCCc2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The InChIKey is LETPRPNTBDBXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-24-15-7-5-6-14(12-15)13-18(23)19-10-9-17-21-20-16-8-3-2-4-11-22(16)17/h5-7,12H,2-4,8-11,13H2,1H3,(H,19,23).
What are the key properties of 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide has a molecular weight of 328.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is sourced from PubChem (CID 47017160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).