1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea

C8H16N2O2 — CID 87454696

IUPAC1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea
SMILESCCN(CC)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C8H16N2O2/c1-4-10(5-2)8(12)9-7(3)6-11/h6-7H,4-5H2,1-3H3,(H,9,12)/t7-/m0/s1
InChIKeyVGJDQHFGCZAOMS-ZETCQYMHSA-N
MW172.23 g/mol
LogP0.63
Rot. Bonds4

About 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea

1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea (PubChem CID 87454696) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea
PubChem CID87454696
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea
SMILESCCN(CC)C(=O)N[C@@H](C)C=O
InChIInChI=1S/C8H16N2O2/c1-4-10(5-2)8(12)9-7(3)6-11/h6-7H,4-5H2,1-3H3,(H,9,12)/t7-/m0/s1
InChIKeyVGJDQHFGCZAOMS-ZETCQYMHSA-N
XLogP0.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]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

1,1-diethyl-3-heptan-2-ylurea
CID 78889279
3-(diethylcarbamoylamino)butanamide
CID 115650436
1,1-diethyl-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)urea
CID 113233582
(2S)-2-amino-N-[(2S)-1-oxopropan-2-yl]butanamide
CID 138857478
1,1-diethyl-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]urea
CID 110347785
1,1-diethyl-3-[(2R)-2-hydroxypropyl]urea
CID 83030843
1,1-diethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115609023
ethane;N-(1-oxopropan-2-yl)-2-(propylamino)propanamide
CID 142449079
N-methylethanamine;4-methyl-N-(1-oxopropan-2-yl)pentanamide
CID 144997349
1,1-diethyl-3-(3-hydroxybutyl)urea
CID 79161473
2-cyclopropyl-N-[(2S)-1-oxopropan-2-yl]acetamide
CID 174392631
1,1-diethyl-3-(2-hydroxy-3-methylbutyl)urea
CID 115755100

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea?
The IUPAC name of 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea (CID 87454696) is 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea.
What is the SMILES notation for 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea?
The canonical SMILES for 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea is CCN(CC)C(=O)N[C@@H](C)C=O.
What is the InChIKey of 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea?
The InChIKey is VGJDQHFGCZAOMS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-4-10(5-2)8(12)9-7(3)6-11/h6-7H,4-5H2,1-3H3,(H,9,12)/t7-/m0/s1.
What are the key properties of 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea?
1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea has a molecular weight of 172.23 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[(2S)-1-oxopropan-2-yl]urea is sourced from PubChem (CID 87454696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).