1-(1,4-dioxan-2-ylmethyl)-3-propylurea

C9H18N2O3 — CID 115585956

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-propylurea
SMILESCCCNC(=O)NCC1COCCO1
InChIInChI=1S/C9H18N2O3/c1-2-3-10-9(12)11-6-8-7-13-4-5-14-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyNKBXLZDJDITMEU-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.11
Rot. Bonds4

About 1-(1,4-dioxan-2-ylmethyl)-3-propylurea

1-(1,4-dioxan-2-ylmethyl)-3-propylurea (PubChem CID 115585956) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-propylurea.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-propylurea
PubChem CID115585956
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-propylurea
SMILESCCCNC(=O)NCC1COCCO1
InChIInChI=1S/C9H18N2O3/c1-2-3-10-9(12)11-6-8-7-13-4-5-14-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyNKBXLZDJDITMEU-UHFFFAOYSA-N
XLogP0.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-propylurea?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-propylurea (CID 115585956) is 1-(1,4-dioxan-2-ylmethyl)-3-propylurea.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-propylurea?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-propylurea is CCCNC(=O)NCC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-propylurea?
The InChIKey is NKBXLZDJDITMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-2-3-10-9(12)11-6-8-7-13-4-5-14-8/h8H,2-7H2,1H3,(H2,10,11,12).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-propylurea?
1-(1,4-dioxan-2-ylmethyl)-3-propylurea has a molecular weight of 202.25 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-propylurea is sourced from PubChem (CID 115585956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).