3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one

C22H25N3O3 — CID 74237269

IUPAC3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCn1c(CO)nc2ccccc21)N1CCC(c2cccc(O)c2)CC1
InChIInChI=1S/C22H25N3O3/c26-15-21-23-19-6-1-2-7-20(19)25(21)13-10-22(28)24-11-8-16(9-12-24)17-4-3-5-18(27)14-17/h1-7,14,16,26-27H,8-13,15H2
InChIKeyINVPIOGHLIAGDC-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.03
Rot. Bonds5

About 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one

3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one (PubChem CID 74237269) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
PubChem CID74237269
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCn1c(CO)nc2ccccc21)N1CCC(c2cccc(O)c2)CC1
InChIInChI=1S/C22H25N3O3/c26-15-21-23-19-6-1-2-7-20(19)25(21)13-10-22(28)24-11-8-16(9-12-24)17-4-3-5-18(27)14-17/h1-7,14,16,26-27H,8-13,15H2
InChIKeyINVPIOGHLIAGDC-UHFFFAOYSA-N
XLogP3.03
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[3-[2-(hydroxymethyl)benzimidazol-1-yl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118783915
N-[[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]methyl]cyclopropanecarboxamide
CID 16969925
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
CID 74234254
3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one
CID 126442985
3-[4-(3-hydroxyphenyl)piperidin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 95124446
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 118779128
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylpropan-1-one
CID 138810476
3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 51066922
2-[2-(methoxymethyl)benzimidazol-1-yl]-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 92625830
1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 56907377
N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
CID 16989093
1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-piperidin-1-ylquinoxalin-2-one
CID 91951447

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one (CID 74237269) is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one is O=C(CCn1c(CO)nc2ccccc21)N1CCC(c2cccc(O)c2)CC1.
What is the InChIKey of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one?
The InChIKey is INVPIOGHLIAGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-15-21-23-19-6-1-2-7-20(19)25(21)13-10-22(28)24-11-8-16(9-12-24)17-4-3-5-18(27)14-17/h1-7,14,16,26-27H,8-13,15H2.
What are the key properties of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one?
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one has a molecular weight of 379.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 74237269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).