(4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone

C20H21N3O3 — CID 135967902

IUPAC(4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone
SMILESO=C(c1nc2cc(O)c(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O3/c24-17-11-15-16(12-18(17)25)22-19(21-15)20(26)23-8-6-14(7-9-23)10-13-4-2-1-3-5-13/h1-5,11-12,14,24-25H,6-10H2,(H,21,22)
InChIKeyYYENVTJJGKTXJN-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.07
Rot. Bonds3

About (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone

(4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone (PubChem CID 135967902) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone
PubChem CID135967902
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone
SMILESO=C(c1nc2cc(O)c(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O3/c24-17-11-15-16(12-18(17)25)22-19(21-15)20(26)23-8-6-14(7-9-23)10-13-4-2-1-3-5-13/h1-5,11-12,14,24-25H,6-10H2,(H,21,22)
InChIKeyYYENVTJJGKTXJN-UHFFFAOYSA-N
XLogP3.07
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 9840849
2-[[4-[(2,6-difluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10316274
3-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10357932
2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10472142
1-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10804748
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10337265
2-((4-(4-Iodobenzyl)piperidin-1-yl)methyl)benzimidazol-5-ol
CID 52941029
2-phenyl-4-(piperidin-1-ylmethyl)-1H-benzimidazol-5-ol
CID 1394668
(4-benzylpiperidin-1-yl)(5-hydroxy-1H-benzo[d]imidazol-2-yl)methanone
CID 9862547
2-(4-Benzyl-piperidin-1-ylmethyl)-3H-benzoimidazol-5-ol
CID 9883600
2-[[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10042818
(5-hydroxy-1H-benzoimidazol-2-yl)-[4-(4-methyl-benzyl)-piperidin-1-yl]-methanone
CID 10291485

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone (CID 135967902) is (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone is O=C(c1nc2cc(O)c(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone?
The InChIKey is YYENVTJJGKTXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-17-11-15-16(12-18(17)25)22-19(21-15)20(26)23-8-6-14(7-9-23)10-13-4-2-1-3-5-13/h1-5,11-12,14,24-25H,6-10H2,(H,21,22).
What are the key properties of (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone?
(4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone has a molecular weight of 351.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(5,6-dihydroxy-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 135967902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).