1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea

C12H24N2O3 — CID 71994501

IUPAC1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCOC1CCOCC1
InChIInChI=1S/C12H24N2O3/c1-10(2)14-12(15)13-6-3-7-17-11-4-8-16-9-5-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyOXIVDIMIHIBFBR-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.28
Rot. Bonds6

About 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea

1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea (PubChem CID 71994501) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea
PubChem CID71994501
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCOC1CCOCC1
InChIInChI=1S/C12H24N2O3/c1-10(2)14-12(15)13-6-3-7-17-11-4-8-16-9-5-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyOXIVDIMIHIBFBR-UHFFFAOYSA-N
XLogP1.28
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea (CID 71994501) is 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCCOC1CCOCC1.
What is the InChIKey of 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea?
The InChIKey is OXIVDIMIHIBFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-10(2)14-12(15)13-6-3-7-17-11-4-8-16-9-5-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea?
1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea has a molecular weight of 244.33 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-4-yloxy)propyl]-3-propan-2-ylurea is sourced from PubChem (CID 71994501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).