3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate

C16H21N3O2 — CID 15544726

IUPAC3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate
SMILESO=C(OCCCN1CCCCC1)c1cccc2[nH]cnc12
InChIInChI=1S/C16H21N3O2/c20-16(13-6-4-7-14-15(13)18-12-17-14)21-11-5-10-19-8-2-1-3-9-19/h4,6-7,12H,1-3,5,8-11H2,(H,17,18)
InChIKeyBHXYCCRLJIESLT-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.60
Rot. Bonds5

About 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate

3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate (PubChem CID 15544726) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate
PubChem CID15544726
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate
SMILESO=C(OCCCN1CCCCC1)c1cccc2[nH]cnc12
InChIInChI=1S/C16H21N3O2/c20-16(13-6-4-7-14-15(13)18-12-17-14)21-11-5-10-19-8-2-1-3-9-19/h4,6-7,12H,1-3,5,8-11H2,(H,17,18)
InChIKeyBHXYCCRLJIESLT-UHFFFAOYSA-N
XLogP2.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid
CID 154387075
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
1H-benzimidazole-4-carboxylic acid
CID 2771758
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate
CID 6949912
oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate
CID 18530446
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate
CID 850956
2-piperidin-1-ylethyl 2-methylbenzoate;hydrochloride
CID 13478099
3-pyrrolidin-1-ylpropyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-4-carboxylate
CID 167367180
2-[4-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-1H-benzimidazole-4-carboxamide
CID 23433113
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
CID 107913340

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate?
The IUPAC name of 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate (CID 15544726) is 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate?
The canonical SMILES for 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate is O=C(OCCCN1CCCCC1)c1cccc2[nH]cnc12.
What is the InChIKey of 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate?
The InChIKey is BHXYCCRLJIESLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-16(13-6-4-7-14-15(13)18-12-17-14)21-11-5-10-19-8-2-1-3-9-19/h4,6-7,12H,1-3,5,8-11H2,(H,17,18).
What are the key properties of 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate?
3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 15544726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).