1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea

C16H32N2O4 — CID 157491190

IUPAC1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NCCOCCOCCCC(=O)C(C)C
InChIInChI=1S/C16H32N2O4/c1-13(2)12-18-16(20)17-7-9-22-11-10-21-8-5-6-15(19)14(3)4/h13-14H,5-12H2,1-4H3,(H2,17,18,20)
InChIKeyCOHYMYIMEVCQEJ-UHFFFAOYSA-N
MW316.44 g/mol
LogP1.98
Rot. Bonds13

About 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea

1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea (PubChem CID 157491190) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea
PubChem CID157491190
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Name1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NCCOCCOCCCC(=O)C(C)C
InChIInChI=1S/C16H32N2O4/c1-13(2)12-18-16(20)17-7-9-22-11-10-21-8-5-6-15(19)14(3)4/h13-14H,5-12H2,1-4H3,(H2,17,18,20)
InChIKeyCOHYMYIMEVCQEJ-UHFFFAOYSA-N
XLogP1.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[2-[2-(2-methylpropylcarbamoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 138727149
ethane;methane;3-methyl-N-[2-(5-methyl-4-oxohexoxy)ethyl]butanamide
CID 160711041
1-(2-methylpropyl)-3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethyl]urea
CID 167243372
1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea
CID 164775026
6-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxoheptanamide
CID 176717444
2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
CID 164970854
2-methyl-8-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octan-3-one
CID 165106129
2-methyl-N-[2-[2-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 158884270
6-methyl-N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 168756309
2-methyl-N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 176577667
4-(3-methylbutoxy)-N-(7-methyl-6-oxooctyl)butanamide
CID 169317050
1-(3-aminopropyl)-3-(2-methylpropyl)urea
CID 117235685

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea (CID 157491190) is 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea is CC(C)CNC(=O)NCCOCCOCCCC(=O)C(C)C.
What is the InChIKey of 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea?
The InChIKey is COHYMYIMEVCQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-13(2)12-18-16(20)17-7-9-22-11-10-21-8-5-6-15(19)14(3)4/h13-14H,5-12H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea?
1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea has a molecular weight of 316.44 g/mol, XLogP of 1.98, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 157491190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).