1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea

C11H22N2O2 — CID 110752122

IUPAC1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)CC1CCOCC1
InChIInChI=1S/C11H22N2O2/c1-9(2)12-11(14)13(3)8-10-4-6-15-7-5-10/h9-10H,4-8H2,1-3H3,(H,12,14)
InChIKeySHKFOTHCQROKIC-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.46
Rot. Bonds3

About 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea

1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea (PubChem CID 110752122) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea
PubChem CID110752122
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)CC1CCOCC1
InChIInChI=1S/C11H22N2O2/c1-9(2)12-11(14)13(3)8-10-4-6-15-7-5-10/h9-10H,4-8H2,1-3H3,(H,12,14)
InChIKeySHKFOTHCQROKIC-UHFFFAOYSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea?
The IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea (CID 110752122) is 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea?
The canonical SMILES for 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea is CC(C)NC(=O)N(C)CC1CCOCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea?
The InChIKey is SHKFOTHCQROKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9(2)12-11(14)13(3)8-10-4-6-15-7-5-10/h9-10H,4-8H2,1-3H3,(H,12,14).
What are the key properties of 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea?
1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea has a molecular weight of 214.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-ylmethyl)-3-propan-2-ylurea is sourced from PubChem (CID 110752122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).