1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one

C12H23N3O — CID 80582411

IUPAC1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one
SMILESCCNCCCCn1ccn(C(C)C)c1=O
InChIInChI=1S/C12H23N3O/c1-4-13-7-5-6-8-14-9-10-15(11(2)3)12(14)16/h9-11,13H,4-8H2,1-3H3
InChIKeyCUUAPTWAFIMZGQ-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.62
Rot. Bonds7

About 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one

1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one (PubChem CID 80582411) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one
PubChem CID80582411
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one
SMILESCCNCCCCn1ccn(C(C)C)c1=O
InChIInChI=1S/C12H23N3O/c1-4-13-7-5-6-8-14-9-10-15(11(2)3)12(14)16/h9-11,13H,4-8H2,1-3H3
InChIKeyCUUAPTWAFIMZGQ-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one (CID 80582411) is 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one is CCNCCCCn1ccn(C(C)C)c1=O.
What is the InChIKey of 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is CUUAPTWAFIMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-13-7-5-6-8-14-9-10-15(11(2)3)12(14)16/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one?
1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 225.34 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylamino)butyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80582411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).