4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one

C16H19N3O2 — CID 72878834

IUPAC4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCc2nc[nH]c2C1
InChIInChI=1S/C16H19N3O2/c20-16(7-4-10-21-13-5-2-1-3-6-13)19-9-8-14-15(11-19)18-12-17-14/h1-3,5-6,12H,4,7-11H2,(H,17,18)
InChIKeyQPNVWOWAMSYGPD-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.15
Rot. Bonds5

About 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one

4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one (PubChem CID 72878834) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
PubChem CID72878834
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCc2nc[nH]c2C1
InChIInChI=1S/C16H19N3O2/c20-16(7-4-10-21-13-5-2-1-3-6-13)19-9-8-14-15(11-19)18-12-17-14/h1-3,5-6,12H,4,7-11H2,(H,17,18)
InChIKeyQPNVWOWAMSYGPD-UHFFFAOYSA-N
XLogP2.15
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 110712801
1-[3-oxo-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propyl]pyridin-2-one
CID 72850728
2-chloro-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 131057090
2-(4-ethoxyphenyl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 110742005
2-(2-methylphenoxy)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 110712810
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-(2-hydroxyphenyl)ethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 142022577
2-(4-methylphenyl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 53145210
4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
CID 29257758
1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one
CID 108750234
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one
CID 138054087

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one?
The IUPAC name of 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one (CID 72878834) is 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one is O=C(CCCOc1ccccc1)N1CCc2nc[nH]c2C1.
What is the InChIKey of 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one?
The InChIKey is QPNVWOWAMSYGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(7-4-10-21-13-5-2-1-3-6-13)19-9-8-14-15(11-19)18-12-17-14/h1-3,5-6,12H,4,7-11H2,(H,17,18).
What are the key properties of 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one?
4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one has a molecular weight of 285.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 72878834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).