(4,4,4-triethoxy-3-methylbutyl)urea

C12H26N2O4 — CID 150562365

IUPAC(4,4,4-triethoxy-3-methylbutyl)urea
SMILESCCOC(OCC)(OCC)C(C)CCNC(N)=O
InChIInChI=1S/C12H26N2O4/c1-5-16-12(17-6-2,18-7-3)10(4)8-9-14-11(13)15/h10H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyIKCNJAYQCFBRDJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.44
Rot. Bonds10

About (4,4,4-triethoxy-3-methylbutyl)urea

(4,4,4-triethoxy-3-methylbutyl)urea (PubChem CID 150562365) has the molecular formula C12H26N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4,4,4-triethoxy-3-methylbutyl)urea.

Molecular Properties

Compound Name(4,4,4-triethoxy-3-methylbutyl)urea
PubChem CID150562365
Molecular FormulaC12H26N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Name(4,4,4-triethoxy-3-methylbutyl)urea
SMILESCCOC(OCC)(OCC)C(C)CCNC(N)=O
InChIInChI=1S/C12H26N2O4/c1-5-16-12(17-6-2,18-7-3)10(4)8-9-14-11(13)15/h10H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyIKCNJAYQCFBRDJ-UHFFFAOYSA-N
XLogP1.44
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4,4-diethoxy-3-methylpentyl)urea
CID 150757401
(3-methyl-4,4,5-tripropoxyhex-5-enyl)urea
CID 138542776
4-methylhexylurea
CID 59582725
3-(1,1-diethoxypropylsilyl)propylurea
CID 175352143
ethyl 2-amino-5-(carbamoylamino)pentanoate;hydrochloride
CID 74933713
2-propan-2-yloxyethylurea
CID 22179539
3-(dimethylamino)pentylurea
CID 87471098
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
6-amino-N-[2-(carbamoylamino)ethyl]-2-methylheptanamide
CID 83109295
5,7-bis(carbamoylamino)heptan-3-ylurea
CID 154207016
bis[2-(carbamoylamino)ethyl] oxalate
CID 175560213
2-ethoxy-2-hydroxypropanediamide
CID 45122517

Frequently Asked Questions

What is the IUPAC name of (4,4,4-triethoxy-3-methylbutyl)urea?
The IUPAC name of (4,4,4-triethoxy-3-methylbutyl)urea (CID 150562365) is (4,4,4-triethoxy-3-methylbutyl)urea.
What is the SMILES notation for (4,4,4-triethoxy-3-methylbutyl)urea?
The canonical SMILES for (4,4,4-triethoxy-3-methylbutyl)urea is CCOC(OCC)(OCC)C(C)CCNC(N)=O.
What is the InChIKey of (4,4,4-triethoxy-3-methylbutyl)urea?
The InChIKey is IKCNJAYQCFBRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4/c1-5-16-12(17-6-2,18-7-3)10(4)8-9-14-11(13)15/h10H,5-9H2,1-4H3,(H3,13,14,15).
What are the key properties of (4,4,4-triethoxy-3-methylbutyl)urea?
(4,4,4-triethoxy-3-methylbutyl)urea has a molecular weight of 262.35 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-triethoxy-3-methylbutyl)urea is sourced from PubChem (CID 150562365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).