1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea

C9H18N2O2 — CID 156736454

IUPAC1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea
SMILESCC(C)C(C=O)N(C)C(=O)N(C)C
InChIInChI=1S/C9H18N2O2/c1-7(2)8(6-12)11(5)9(13)10(3)4/h6-8H,1-5H3
InChIKeyDCAGHJXTBTZGCN-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.82
Rot. Bonds3

About 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea

1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea (PubChem CID 156736454) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea
PubChem CID156736454
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea
SMILESCC(C)C(C=O)N(C)C(=O)N(C)C
InChIInChI=1S/C9H18N2O2/c1-7(2)8(6-12)11(5)9(13)10(3)4/h6-8H,1-5H3
InChIKeyDCAGHJXTBTZGCN-UHFFFAOYSA-N
XLogP0.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
1,1,3-trimethyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea
CID 58469093
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
N-methyl-N-(3-methyl-1-oxopentan-2-yl)acetamide
CID 19757608
6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid
CID 173485734
tert-butyl N-[methoxy(methyl)amino]-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 118978759
N-methyl-N-(1-oxopropan-2-yl)propanamide
CID 19757607
1-ethenyl-3-methyl-1,3-di(propan-2-yl)urea
CID 166800460
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131
1-(2-hydroxypropyl)-1,3,3-trimethylurea
CID 79153852
dimethylcarbamoyl(methyl)carbamic acid;hydrochloride
CID 88818109
1,1,3,3-tetramethylurea;urea
CID 158796669

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea?
The IUPAC name of 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea (CID 156736454) is 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea.
What is the SMILES notation for 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea?
The canonical SMILES for 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea is CC(C)C(C=O)N(C)C(=O)N(C)C.
What is the InChIKey of 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea?
The InChIKey is DCAGHJXTBTZGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(2)8(6-12)11(5)9(13)10(3)4/h6-8H,1-5H3.
What are the key properties of 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea?
1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea has a molecular weight of 186.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-(3-methyl-1-oxobutan-2-yl)urea is sourced from PubChem (CID 156736454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).