1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

C18H31N5O2 — CID 75380889

IUPAC1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCOCCC1(CNC(=O)NCCc2nnc3n2CCCCC3)CCC1
InChIInChI=1S/C18H31N5O2/c1-25-13-10-18(8-5-9-18)14-20-17(24)19-11-7-16-22-21-15-6-3-2-4-12-23(15)16/h2-14H2,1H3,(H2,19,20,24)
InChIKeyJKIWIICZOVCBLT-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.05
Rot. Bonds8

About 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (PubChem CID 75380889) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
PubChem CID75380889
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCOCCC1(CNC(=O)NCCc2nnc3n2CCCCC3)CCC1
InChIInChI=1S/C18H31N5O2/c1-25-13-10-18(8-5-9-18)14-20-17(24)19-11-7-16-22-21-15-6-3-2-4-12-23(15)16/h2-14H2,1H3,(H2,19,20,24)
InChIKeyJKIWIICZOVCBLT-UHFFFAOYSA-N
XLogP2.05
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The IUPAC name of 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (CID 75380889) is 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The canonical SMILES for 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is COCCC1(CNC(=O)NCCc2nnc3n2CCCCC3)CCC1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The InChIKey is JKIWIICZOVCBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-25-13-10-18(8-5-9-18)14-20-17(24)19-11-7-16-22-21-15-6-3-2-4-12-23(15)16/h2-14H2,1H3,(H2,19,20,24).
What are the key properties of 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea has a molecular weight of 349.48 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is sourced from PubChem (CID 75380889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).