1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one

C12H23N3O — CID 80582606

IUPAC1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one
SMILESCCn1ccn(CCNCCC(C)C)c1=O
InChIInChI=1S/C12H23N3O/c1-4-14-9-10-15(12(14)16)8-7-13-6-5-11(2)3/h9-11,13H,4-8H2,1-3H3
InChIKeyWQSWQQLUZUXVKA-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.31
Rot. Bonds7

About 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one

1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one (PubChem CID 80582606) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one
PubChem CID80582606
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one
SMILESCCn1ccn(CCNCCC(C)C)c1=O
InChIInChI=1S/C12H23N3O/c1-4-14-9-10-15(12(14)16)8-7-13-6-5-11(2)3/h9-11,13H,4-8H2,1-3H3
InChIKeyWQSWQQLUZUXVKA-UHFFFAOYSA-N
XLogP1.31
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(methylamino)ethyl]imidazol-2-one
CID 80580623
1-[2-(cyclohexylmethylamino)ethyl]-3-ethylimidazol-2-one
CID 80582631
1-[2-[2-(dimethylamino)ethylamino]ethyl]-3-propylimidazol-2-one
CID 80582362
2-methyl-5-[2-(3-methylbutylamino)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735453
1-(2-chloroethyl)-3-ethylimidazol-2-one
CID 80580275
1-propan-2-yl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one
CID 80582363
1-(3,3-diethoxypropyl)-3-ethylimidazol-2-one
CID 80580890
1-ethyl-3-[2-hydroxy-3-(2-methylpropylamino)propyl]imidazol-2-one
CID 113317741
1-[3-(methylamino)butyl]-3-propylimidazol-2-one
CID 80581600
N-(3-methylbutyl)heptan-1-amine
CID 22348867
1-ethyl-3-[2-(2-methylanilino)ethyl]imidazol-2-one
CID 80582374
1-ethyl-3-[2-(pentylamino)ethyl]pyrimidine-2,4-dione
CID 63811359

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one (CID 80582606) is 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one is CCn1ccn(CCNCCC(C)C)c1=O.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one?
The InChIKey is WQSWQQLUZUXVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-14-9-10-15(12(14)16)8-7-13-6-5-11(2)3/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one?
1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one has a molecular weight of 225.34 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutylamino)ethyl]imidazol-2-one is sourced from PubChem (CID 80582606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).