1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one

C22H23N3O3 — CID 142854906

IUPAC1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one
SMILESCC#CCOc1ccc(-n2ccn(-c3ccc(OCCNC)cc3)c2=O)cc1
InChIInChI=1S/C22H23N3O3/c1-3-4-16-27-20-9-5-18(6-10-20)24-14-15-25(22(24)26)19-7-11-21(12-8-19)28-17-13-23-2/h5-12,14-15,23H,13,16-17H2,1-2H3
InChIKeyGAKGREGAOKBRQV-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.63
Rot. Bonds8

About 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one

1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one (PubChem CID 142854906) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one
PubChem CID142854906
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one
SMILESCC#CCOc1ccc(-n2ccn(-c3ccc(OCCNC)cc3)c2=O)cc1
InChIInChI=1S/C22H23N3O3/c1-3-4-16-27-20-9-5-18(6-10-20)24-14-15-25(22(24)26)19-7-11-21(12-8-19)28-17-13-23-2/h5-12,14-15,23H,13,16-17H2,1-2H3
InChIKeyGAKGREGAOKBRQV-UHFFFAOYSA-N
XLogP2.63
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one?
The IUPAC name of 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one (CID 142854906) is 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one.
What is the SMILES notation for 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one?
The canonical SMILES for 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one is CC#CCOc1ccc(-n2ccn(-c3ccc(OCCNC)cc3)c2=O)cc1.
What is the InChIKey of 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one?
The InChIKey is GAKGREGAOKBRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-4-16-27-20-9-5-18(6-10-20)24-14-15-25(22(24)26)19-7-11-21(12-8-19)28-17-13-23-2/h5-12,14-15,23H,13,16-17H2,1-2H3.
What are the key properties of 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one?
1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one has a molecular weight of 377.44 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-ynoxyphenyl)-3-[4-[2-(methylamino)ethoxy]phenyl]imidazol-2-one is sourced from PubChem (CID 142854906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).