[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone

C20H23N3O2 — CID 90505298

IUPAC[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
SMILESC#CCOCC1CCCN(C(=O)c2ccc(Cn3ccnc3)cc2)C1
InChIInChI=1S/C20H23N3O2/c1-2-12-25-15-18-4-3-10-23(14-18)20(24)19-7-5-17(6-8-19)13-22-11-9-21-16-22/h1,5-9,11,16,18H,3-4,10,12-15H2
InChIKeyCLIGGQJNGACPAR-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.43
Rot. Bonds6

About [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone

[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone (PubChem CID 90505298) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
PubChem CID90505298
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
SMILESC#CCOCC1CCCN(C(=O)c2ccc(Cn3ccnc3)cc2)C1
InChIInChI=1S/C20H23N3O2/c1-2-12-25-15-18-4-3-10-23(14-18)20(24)19-7-5-17(6-8-19)13-22-11-9-21-16-22/h1,5-9,11,16,18H,3-4,10,12-15H2
InChIKeyCLIGGQJNGACPAR-UHFFFAOYSA-N
XLogP2.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
[3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90505432
[3-(hydroxymethyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 121105751
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 99873260
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-pyrazin-2-yloxypiperidin-1-yl]methanone
CID 100644530
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 122260177
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
3-(hydroxymethyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboxamide
CID 47016169
2-[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55719379
1-[1-[4-(imidazol-1-ylmethyl)benzoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121154036
3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 90505304
[4-(imidazol-1-ylmethyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165004

Frequently Asked Questions

What is the IUPAC name of [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone (CID 90505298) is [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone is C#CCOCC1CCCN(C(=O)c2ccc(Cn3ccnc3)cc2)C1.
What is the InChIKey of [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone?
The InChIKey is CLIGGQJNGACPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-12-25-15-18-4-3-10-23(14-18)20(24)19-7-5-17(6-8-19)13-22-11-9-21-16-22/h1,5-9,11,16,18H,3-4,10,12-15H2.
What are the key properties of [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone?
[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone has a molecular weight of 337.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90505298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).