1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea

C15H21N3O2 — CID 131986489

IUPAC1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea
SMILESCCNC(=O)NCc1ccc2c(c1)C1CC(CCO1)N2
InChIInChI=1S/C15H21N3O2/c1-2-16-15(19)17-9-10-3-4-13-12(7-10)14-8-11(18-13)5-6-20-14/h3-4,7,11,14,18H,2,5-6,8-9H2,1H3,(H2,16,17,19)
InChIKeyNSQZROVIGZFCQF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.15
Rot. Bonds3

About 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea

1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea (PubChem CID 131986489) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea
PubChem CID131986489
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea
SMILESCCNC(=O)NCc1ccc2c(c1)C1CC(CCO1)N2
InChIInChI=1S/C15H21N3O2/c1-2-16-15(19)17-9-10-3-4-13-12(7-10)14-8-11(18-13)5-6-20-14/h3-4,7,11,14,18H,2,5-6,8-9H2,1H3,(H2,16,17,19)
InChIKeyNSQZROVIGZFCQF-UHFFFAOYSA-N
XLogP2.15
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea?
The IUPAC name of 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea (CID 131986489) is 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea.
What is the SMILES notation for 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea?
The canonical SMILES for 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea is CCNC(=O)NCc1ccc2c(c1)C1CC(CCO1)N2.
What is the InChIKey of 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea?
The InChIKey is NSQZROVIGZFCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-16-15(19)17-9-10-3-4-13-12(7-10)14-8-11(18-13)5-6-20-14/h3-4,7,11,14,18H,2,5-6,8-9H2,1H3,(H2,16,17,19).
What are the key properties of 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea?
1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea has a molecular weight of 275.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)urea is sourced from PubChem (CID 131986489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).