1-tert-butyl-1-(2,2-dimethoxyethyl)urea

C9H20N2O3 — CID 13172165

IUPAC1-tert-butyl-1-(2,2-dimethoxyethyl)urea
SMILESCOC(CN(C(N)=O)C(C)(C)C)OC
InChIInChI=1S/C9H20N2O3/c1-9(2,3)11(8(10)12)6-7(13-4)14-5/h7H,6H2,1-5H3,(H2,10,12)
InChIKeyWBFASNFWJJOGAZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.78
Rot. Bonds4

About 1-tert-butyl-1-(2,2-dimethoxyethyl)urea

1-tert-butyl-1-(2,2-dimethoxyethyl)urea (PubChem CID 13172165) has the molecular formula C9H20N2O3 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-tert-butyl-1-(2,2-dimethoxyethyl)urea.

Molecular Properties

Compound Name1-tert-butyl-1-(2,2-dimethoxyethyl)urea
PubChem CID13172165
Molecular FormulaC9H20N2O3
Molecular Weight204.27 g/mol
Exact Mass204.15
IUPAC Name1-tert-butyl-1-(2,2-dimethoxyethyl)urea
SMILESCOC(CN(C(N)=O)C(C)(C)C)OC
InChIInChI=1S/C9H20N2O3/c1-9(2,3)11(8(10)12)6-7(13-4)14-5/h7H,6H2,1-5H3,(H2,10,12)
InChIKeyWBFASNFWJJOGAZ-UHFFFAOYSA-N
XLogP0.78
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-1-(2,2-dimethoxyethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-2-oxoethyl)-(2,2-dimethoxyethyl)amino]acetamide
CID 66222350
2-amino-4,4-dimethoxy-2-methylbutanamide
CID 66180029
[(2R)-2-aminopropyl]-tert-butylcarbamic acid
CID 97170149
2,2-dimethoxyethyl(sulfo)sulfamic acid
CID 15889422
tert-butyl-[3-[tert-butyl(carboxy)amino]-2-hydroxypropyl]carbamic acid
CID 138610691
2-amino-4,4-dimethoxybutanoic acid
CID 20649849
2-[aminooxycarbonyl(sulfino)amino]-1,1-dimethoxyethane
CID 174937572
(3-amino-2-hydroxypropyl)-tert-butylcarbamic acid
CID 86619449
(2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid
CID 139917802
1,1-bis(4,4-dimethoxy-1-silylpentyl)urea
CID 174743039
2-[2-(dimethylamino)ethylamino]-4,4-dimethoxy-2-methylbutanamide
CID 66178459
2-(cyclopentylamino)-4,4-dimethoxy-2-methylbutanamide
CID 66178852

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-(2,2-dimethoxyethyl)urea?
The IUPAC name of 1-tert-butyl-1-(2,2-dimethoxyethyl)urea (CID 13172165) is 1-tert-butyl-1-(2,2-dimethoxyethyl)urea.
What is the SMILES notation for 1-tert-butyl-1-(2,2-dimethoxyethyl)urea?
The canonical SMILES for 1-tert-butyl-1-(2,2-dimethoxyethyl)urea is COC(CN(C(N)=O)C(C)(C)C)OC.
What is the InChIKey of 1-tert-butyl-1-(2,2-dimethoxyethyl)urea?
The InChIKey is WBFASNFWJJOGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3/c1-9(2,3)11(8(10)12)6-7(13-4)14-5/h7H,6H2,1-5H3,(H2,10,12).
What are the key properties of 1-tert-butyl-1-(2,2-dimethoxyethyl)urea?
1-tert-butyl-1-(2,2-dimethoxyethyl)urea has a molecular weight of 204.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-(2,2-dimethoxyethyl)urea is sourced from PubChem (CID 13172165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).