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

C18H31N5O2 — CID 71868596

IUPAC1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCOC1(C)CC(NC(=O)NCCc2nnc3n2CCCCC3)C1(C)C
InChIInChI=1S/C18H31N5O2/c1-17(2)13(12-18(17,3)25-4)20-16(24)19-10-9-15-22-21-14-8-6-5-7-11-23(14)15/h13H,5-12H2,1-4H3,(H2,19,20,24)
InChIKeyNQRUQCVJIGLKDK-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.05
Rot. Bonds5

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

1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (PubChem CID 71868596) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
PubChem CID71868596
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCOC1(C)CC(NC(=O)NCCc2nnc3n2CCCCC3)C1(C)C
InChIInChI=1S/C18H31N5O2/c1-17(2)13(12-18(17,3)25-4)20-16(24)19-10-9-15-22-21-14-8-6-5-7-11-23(14)15/h13H,5-12H2,1-4H3,(H2,19,20,24)
InChIKeyNQRUQCVJIGLKDK-UHFFFAOYSA-N
XLogP2.05
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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-(3-methoxy-2,2,3-trimethylcyclobutyl)-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-(3-methoxy-2,2,3-trimethylcyclobutyl)-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-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (CID 71868596) is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-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-(3-methoxy-2,2,3-trimethylcyclobutyl)-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-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is COC1(C)CC(NC(=O)NCCc2nnc3n2CCCCC3)C1(C)C.
What is the InChIKey of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The InChIKey is NQRUQCVJIGLKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-17(2)13(12-18(17,3)25-4)20-16(24)19-10-9-15-22-21-14-8-6-5-7-11-23(14)15/h13H,5-12H2,1-4H3,(H2,19,20,24).
What are the key properties of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-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, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-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 71868596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).