1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea

C11H23N3O2 — CID 129026706

IUPAC1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea
SMILESCNCCNC(=O)NC(C)C(=O)C(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-8(9(15)11(2,3)4)14-10(16)13-7-6-12-5/h8,12H,6-7H2,1-5H3,(H2,13,14,16)
InChIKeyIDQJTMWHIUIROB-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.51
Rot. Bonds5

About 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea

1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea (PubChem CID 129026706) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea.

Molecular Properties

Compound Name1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea
PubChem CID129026706
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea
SMILESCNCCNC(=O)NC(C)C(=O)C(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-8(9(15)11(2,3)4)14-10(16)13-7-6-12-5/h8,12H,6-7H2,1-5H3,(H2,13,14,16)
InChIKeyIDQJTMWHIUIROB-UHFFFAOYSA-N
XLogP0.51
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
1-methyl-3-[2-(methylamino)ethyl]urea
CID 22381232
(4,4-dimethyl-3-oxopentan-2-yl)urea
CID 58728668
(4S)-2,2-dimethyl-4-(methylamino)pentan-3-one;sulfane
CID 160564575
N-[(2S)-4,4-dimethyl-3-oxopentan-2-yl]-3-methyl-2-(propanoylamino)butanamide
CID 146263980
(2S)-2-(tert-butylamino)-N-[(2S)-4,4-dimethyl-3-oxopentan-2-yl]-3-methylbutanamide
CID 166671320
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
3-(methylamino)-N-[2-(methylamino)ethyl]propanamide
CID 59688102
(2S)-2-(2-aminoethylcarbamoylamino)propanoic acid
CID 61403135
5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 123850172
(2R)-2-(2,2-dimethylpropylcarbamoylamino)propanoic acid
CID 78971835
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea?
The IUPAC name of 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea (CID 129026706) is 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea.
What is the SMILES notation for 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea?
The canonical SMILES for 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea is CNCCNC(=O)NC(C)C(=O)C(C)(C)C.
What is the InChIKey of 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea?
The InChIKey is IDQJTMWHIUIROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-8(9(15)11(2,3)4)14-10(16)13-7-6-12-5/h8,12H,6-7H2,1-5H3,(H2,13,14,16).
What are the key properties of 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea?
1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea has a molecular weight of 229.32 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-3-oxopentan-2-yl)-3-[2-(methylamino)ethyl]urea is sourced from PubChem (CID 129026706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).