1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea

C13H20N4O3 — CID 91650594

IUPAC1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea
SMILESO=C(NCCC(=O)N1CCCCCC1)Nc1ncco1
InChIInChI=1S/C13H20N4O3/c18-11(17-8-3-1-2-4-9-17)5-6-14-12(19)16-13-15-7-10-20-13/h7,10H,1-6,8-9H2,(H2,14,15,16,19)
InChIKeyFMPIQMAQPPKLGY-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.59
Rot. Bonds4

About 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea

1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea (PubChem CID 91650594) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea
PubChem CID91650594
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea
SMILESO=C(NCCC(=O)N1CCCCCC1)Nc1ncco1
InChIInChI=1S/C13H20N4O3/c18-11(17-8-3-1-2-4-9-17)5-6-14-12(19)16-13-15-7-10-20-13/h7,10H,1-6,8-9H2,(H2,14,15,16,19)
InChIKeyFMPIQMAQPPKLGY-UHFFFAOYSA-N
XLogP1.59
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea?
The IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea (CID 91650594) is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea.
What is the SMILES notation for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea?
The canonical SMILES for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea is O=C(NCCC(=O)N1CCCCCC1)Nc1ncco1.
What is the InChIKey of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea?
The InChIKey is FMPIQMAQPPKLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c18-11(17-8-3-1-2-4-9-17)5-6-14-12(19)16-13-15-7-10-20-13/h7,10H,1-6,8-9H2,(H2,14,15,16,19).
What are the key properties of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea?
1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea has a molecular weight of 280.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-(1,3-oxazol-2-yl)urea is sourced from PubChem (CID 91650594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).