1-methyl-3-(oxan-3-ylmethyl)urea

C8H16N2O2 — CID 115588448

IUPAC1-methyl-3-(oxan-3-ylmethyl)urea
SMILESCNC(=O)NCC1CCCOC1
InChIInChI=1S/C8H16N2O2/c1-9-8(11)10-5-7-3-2-4-12-6-7/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyPWFWZDUTKKCUGX-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.34
Rot. Bonds2

About 1-methyl-3-(oxan-3-ylmethyl)urea

1-methyl-3-(oxan-3-ylmethyl)urea (PubChem CID 115588448) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-methyl-3-(oxan-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(oxan-3-ylmethyl)urea
PubChem CID115588448
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1-methyl-3-(oxan-3-ylmethyl)urea
SMILESCNC(=O)NCC1CCCOC1
InChIInChI=1S/C8H16N2O2/c1-9-8(11)10-5-7-3-2-4-12-6-7/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyPWFWZDUTKKCUGX-UHFFFAOYSA-N
XLogP0.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(oxan-3-ylmethyl)-3-(oxolan-3-yl)urea
CID 115758905
2-hydroxy-N-(oxan-3-ylmethyl)acetamide
CID 130804735
4-(methylamino)-N-(oxan-3-ylmethyl)butanamide
CID 61019472
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid
CID 82821482
N-methyl-4-(oxan-3-ylmethylamino)butanamide
CID 63890126
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
4-(methylamino)-N-(oxan-3-ylmethyl)oxolane-3-carboxamide
CID 66267404
3-methoxy-2-(oxan-3-ylmethylcarbamoylamino)propanoic acid
CID 81085795
(E)-3-methyl-N-[[(3R)-oxan-3-yl]methyl]pent-2-enamide
CID 125144166
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 97314358
1-cyclopentyl-N-(oxan-3-ylmethyl)methanamine
CID 61342622

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(oxan-3-ylmethyl)urea?
The IUPAC name of 1-methyl-3-(oxan-3-ylmethyl)urea (CID 115588448) is 1-methyl-3-(oxan-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-(oxan-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-(oxan-3-ylmethyl)urea is CNC(=O)NCC1CCCOC1.
What is the InChIKey of 1-methyl-3-(oxan-3-ylmethyl)urea?
The InChIKey is PWFWZDUTKKCUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-9-8(11)10-5-7-3-2-4-12-6-7/h7H,2-6H2,1H3,(H2,9,10,11).
What are the key properties of 1-methyl-3-(oxan-3-ylmethyl)urea?
1-methyl-3-(oxan-3-ylmethyl)urea has a molecular weight of 172.23 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(oxan-3-ylmethyl)urea is sourced from PubChem (CID 115588448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).