3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde

C26H27N3O — CID 174442153

IUPAC3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde
SMILESO=CN1CN(C2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H27N3O/c30-20-28-19-29(25-14-8-7-13-24(25)28)23-15-17-27(18-16-23)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,20,23,26H,15-19H2
InChIKeyLSSBQWMVMXPTBP-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.68
Rot. Bonds5

About 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde

3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde (PubChem CID 174442153) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde.

Molecular Properties

Compound Name3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde
PubChem CID174442153
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde
SMILESO=CN1CN(C2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H27N3O/c30-20-28-19-29(25-14-8-7-13-24(25)28)23-15-17-27(18-16-23)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,20,23,26H,15-19H2
InChIKeyLSSBQWMVMXPTBP-UHFFFAOYSA-N
XLogP4.68
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzhydrylpiperidin-4-yl)-1,2-dihydrobenzimidazole
CID 141033629
1-benzhydrylpiperidin-4-amine;cyclobutane
CID 18425735
4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde
CID 2052326
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108504777
2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one
CID 164880578
1-benzhydryl-4-phenylpiperidine-4-carbaldehyde
CID 10428299
6-(1-benzhydrylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 164880569
7-(1-benzhydrylpiperidin-4-yl)-6,8-dihydro-5H-1,7-naphthyridine
CID 164880666
1-benzhydrylazetidine-2-carbaldehyde
CID 12717145
1-benzhydryl-4-methylpiperazine
CID 6726
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
2-(1-benzhydrylazetidin-3-yl)acetaldehyde
CID 58739272

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde?
The IUPAC name of 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde (CID 174442153) is 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde.
What is the SMILES notation for 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde?
The canonical SMILES for 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde is O=CN1CN(C2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde?
The InChIKey is LSSBQWMVMXPTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c30-20-28-19-29(25-14-8-7-13-24(25)28)23-15-17-27(18-16-23)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,20,23,26H,15-19H2.
What are the key properties of 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde?
3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde has a molecular weight of 397.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde is sourced from PubChem (CID 174442153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).