3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one

C15H22N4O — CID 107445375

IUPAC3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one
SMILESCC(C)(C)NCCNc1ccc(-n2cc[nH]c2=O)cc1
InChIInChI=1S/C15H22N4O/c1-15(2,3)18-9-8-16-12-4-6-13(7-5-12)19-11-10-17-14(19)20/h4-7,10-11,16,18H,8-9H2,1-3H3,(H,17,20)
InChIKeyTZXRMCZSZDZJED-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.97
Rot. Bonds5

About 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one

3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one (PubChem CID 107445375) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one
PubChem CID107445375
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one
SMILESCC(C)(C)NCCNc1ccc(-n2cc[nH]c2=O)cc1
InChIInChI=1S/C15H22N4O/c1-15(2,3)18-9-8-16-12-4-6-13(7-5-12)19-11-10-17-14(19)20/h4-7,10-11,16,18H,8-9H2,1-3H3,(H,17,20)
InChIKeyTZXRMCZSZDZJED-UHFFFAOYSA-N
XLogP1.97
TPSA61.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.97
H-Bond Donors ≤ 53
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 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one?
The IUPAC name of 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one (CID 107445375) is 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one is CC(C)(C)NCCNc1ccc(-n2cc[nH]c2=O)cc1.
What is the InChIKey of 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one?
The InChIKey is TZXRMCZSZDZJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-15(2,3)18-9-8-16-12-4-6-13(7-5-12)19-11-10-17-14(19)20/h4-7,10-11,16,18H,8-9H2,1-3H3,(H,17,20).
What are the key properties of 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one?
3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one has a molecular weight of 274.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(tert-butylamino)ethylamino]phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 107445375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).