1-(oxan-4-ylmethyl)-3-prop-2-enylurea

C10H18N2O2 — CID 108912891

IUPAC1-(oxan-4-ylmethyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NCC1CCOCC1
InChIInChI=1S/C10H18N2O2/c1-2-5-11-10(13)12-8-9-3-6-14-7-4-9/h2,9H,1,3-8H2,(H2,11,12,13)
InChIKeyKTNMHIHUBCHKFT-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.90
Rot. Bonds4

About 1-(oxan-4-ylmethyl)-3-prop-2-enylurea

1-(oxan-4-ylmethyl)-3-prop-2-enylurea (PubChem CID 108912891) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-prop-2-enylurea
PubChem CID108912891
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-(oxan-4-ylmethyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NCC1CCOCC1
InChIInChI=1S/C10H18N2O2/c1-2-5-11-10(13)12-8-9-3-6-14-7-4-9/h2,9H,1,3-8H2,(H2,11,12,13)
InChIKeyKTNMHIHUBCHKFT-UHFFFAOYSA-N
XLogP0.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-(oxan-4-ylmethyl)urea
CID 117234625
N'-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-N-prop-2-enyloxamide
CID 121109636
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea
CID 90622375
ethyl 3-(oxan-4-ylmethylcarbamoylamino)propanoate
CID 108913003
2-methyl-2-(oxan-4-ylmethylcarbamoylamino)propanoic acid
CID 62385844
1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436924
(prop-2-enylamino) oxane-4-carboxylate
CID 76854059
3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid
CID 82002423
2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63708074
1-(oxan-4-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108912803
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
1-(1-acetylpiperidin-4-yl)-3-(oxan-4-ylmethyl)urea
CID 25072677

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-3-prop-2-enylurea?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-prop-2-enylurea (CID 108912891) is 1-(oxan-4-ylmethyl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-prop-2-enylurea?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-prop-2-enylurea is C=CCNC(=O)NCC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-prop-2-enylurea?
The InChIKey is KTNMHIHUBCHKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-5-11-10(13)12-8-9-3-6-14-7-4-9/h2,9H,1,3-8H2,(H2,11,12,13).
What are the key properties of 1-(oxan-4-ylmethyl)-3-prop-2-enylurea?
1-(oxan-4-ylmethyl)-3-prop-2-enylurea has a molecular weight of 198.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-prop-2-enylurea is sourced from PubChem (CID 108912891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).