1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea

C14H28N2O2 — CID 110426616

IUPAC1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea
SMILESCC(C)CCNC(=O)N(C)CCC1CCCCO1
InChIInChI=1S/C14H28N2O2/c1-12(2)7-9-15-14(17)16(3)10-8-13-6-4-5-11-18-13/h12-13H,4-11H2,1-3H3,(H,15,17)
InChIKeyYHVSMLHXBHTHRC-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.63
Rot. Bonds6

About 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea

1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea (PubChem CID 110426616) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea
PubChem CID110426616
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea
SMILESCC(C)CCNC(=O)N(C)CCC1CCCCO1
InChIInChI=1S/C14H28N2O2/c1-12(2)7-9-15-14(17)16(3)10-8-13-6-4-5-11-18-13/h12-13H,4-11H2,1-3H3,(H,15,17)
InChIKeyYHVSMLHXBHTHRC-UHFFFAOYSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxyethyl)-1-methyl-1-[2-(oxan-2-yl)ethyl]urea
CID 110426615
1,1,3-trimethyl-3-[2-(oxan-2-yl)ethyl]urea
CID 110604883
3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea
CID 115589808
1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(oxan-2-yl)ethyl]urea
CID 118793915
4-[[methyl-[2-(oxan-2-yl)ethyl]carbamoyl]amino]-N-propylbenzamide
CID 118769242
1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018751
3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea
CID 125165120
5-[methyl-[2-[(2S)-oxan-2-yl]ethyl]amino]-5-oxopentanoic acid
CID 126440241
N-(3-methylbutyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60671403
N-methyl-N-[2-(oxan-2-yl)ethyl]adamantane-1-carboxamide
CID 110604888
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[2-[(2S)-oxolan-2-yl]ethyl]urea
CID 97242721
2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223731

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea?
The IUPAC name of 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea (CID 110426616) is 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea?
The canonical SMILES for 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea is CC(C)CCNC(=O)N(C)CCC1CCCCO1.
What is the InChIKey of 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea?
The InChIKey is YHVSMLHXBHTHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-12(2)7-9-15-14(17)16(3)10-8-13-6-4-5-11-18-13/h12-13H,4-11H2,1-3H3,(H,15,17).
What are the key properties of 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea?
1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea has a molecular weight of 256.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea is sourced from PubChem (CID 110426616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).