1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea

C9H20N2O — CID 115578826

IUPAC1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea
SMILESCNC(=O)N(C)C(C)C(C)(C)C
InChIInChI=1S/C9H20N2O/c1-7(9(2,3)4)11(6)8(12)10-5/h7H,1-6H3,(H,10,12)
InChIKeyKHHSQWCGAMDDCU-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.69
Rot. Bonds1

About 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea

1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea (PubChem CID 115578826) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea
PubChem CID115578826
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea
SMILESCNC(=O)N(C)C(C)C(C)(C)C
InChIInChI=1S/C9H20N2O/c1-7(9(2,3)4)11(6)8(12)10-5/h7H,1-6H3,(H,10,12)
InChIKeyKHHSQWCGAMDDCU-UHFFFAOYSA-N
XLogP1.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride
CID 79887073
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-2-methylbutanoic acid
CID 79801986
1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea
CID 95351070
(E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 55008721
1-butan-2-yl-1,3-dimethylurea
CID 87182460
ethyl 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]acetate
CID 54948885
2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylpropanamide
CID 60948231
5-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934620
(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 55009602
3-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109985
1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea
CID 12906099
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 55009895

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea (CID 115578826) is 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea is CNC(=O)N(C)C(C)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea?
The InChIKey is KHHSQWCGAMDDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-7(9(2,3)4)11(6)8(12)10-5/h7H,1-6H3,(H,10,12).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea?
1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea has a molecular weight of 172.27 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea is sourced from PubChem (CID 115578826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).