3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea

C12H24N2O2 — CID 115589808

IUPAC3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCCCCNC(=O)N(C)CC1CCCCO1
InChIInChI=1S/C12H24N2O2/c1-3-4-8-13-12(15)14(2)10-11-7-5-6-9-16-11/h11H,3-10H2,1-2H3,(H,13,15)
InChIKeyWGUYTAUKKPSAMT-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.00
Rot. Bonds5

About 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea

3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea (PubChem CID 115589808) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea
PubChem CID115589808
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCCCCNC(=O)N(C)CC1CCCCO1
InChIInChI=1S/C12H24N2O2/c1-3-4-8-13-12(15)14(2)10-11-7-5-6-9-16-11/h11H,3-10H2,1-2H3,(H,13,15)
InChIKeyWGUYTAUKKPSAMT-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61436031
2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223731
3-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 86826801
1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472
3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 86861539
2-(oxan-2-yl)-N-pentylacetamide
CID 110415818
N-methyl-4-(methylamino)-N-(oxan-2-ylmethyl)butanamide
CID 61436258
1-methyl-3-[2-(2-methylimidazol-1-yl)ethyl]-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125145804
5-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61435718
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
N-methyl-N-(oxan-2-ylmethyl)cyclopropanecarboxamide
CID 61150958
3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436490

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea?
The IUPAC name of 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea (CID 115589808) is 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea.
What is the SMILES notation for 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea?
The canonical SMILES for 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea is CCCCNC(=O)N(C)CC1CCCCO1.
What is the InChIKey of 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea?
The InChIKey is WGUYTAUKKPSAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-4-8-13-12(15)14(2)10-11-7-5-6-9-16-11/h11H,3-10H2,1-2H3,(H,13,15).
What are the key properties of 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea?
3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea has a molecular weight of 228.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea is sourced from PubChem (CID 115589808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).