1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea

C13H28N2O2 — CID 164775026

IUPAC1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NCCOCCC(C)(C)C
InChIInChI=1S/C13H28N2O2/c1-11(2)10-15-12(16)14-7-9-17-8-6-13(3,4)5/h11H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyWHDJHLCIPUVGKC-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.39
Rot. Bonds7

About 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea

1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea (PubChem CID 164775026) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea
PubChem CID164775026
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NCCOCCC(C)(C)C
InChIInChI=1S/C13H28N2O2/c1-11(2)10-15-12(16)14-7-9-17-8-6-13(3,4)5/h11H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyWHDJHLCIPUVGKC-UHFFFAOYSA-N
XLogP2.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
1-(2-methylpropyl)-3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethyl]urea
CID 167243372
1-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethyl]-3-(2-methylpropyl)urea
CID 157491190
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid
CID 65222324
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535
1-(2-chloroethyl)-3-(2-methylpropyl)urea
CID 13254213
N-[3-(tert-butylamino)-1-[2-(3,3-dimethylbutoxy)ethylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 126579186
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-7,7-dimethyloctanamide
CID 176614152
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]propan-2-amine
CID 126671623
2-[2-[2-(3-methylbutoxy)ethylcarbamoylamino]ethoxy]acetic acid
CID 79463945
1-(3-aminopropyl)-3-(2-methylpropyl)urea
CID 117235685

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea (CID 164775026) is 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea is CC(C)CNC(=O)NCCOCCC(C)(C)C.
What is the InChIKey of 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea?
The InChIKey is WHDJHLCIPUVGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-11(2)10-15-12(16)14-7-9-17-8-6-13(3,4)5/h11H,6-10H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea?
1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea has a molecular weight of 244.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbutoxy)ethyl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 164775026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).