(1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate

C18H25N3O2 — CID 15544722

IUPAC(1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate
SMILESCCCCN1CCC(COC(=O)c2cccc3[nH]cnc23)CC1
InChIInChI=1S/C18H25N3O2/c1-2-3-9-21-10-7-14(8-11-21)12-23-18(22)15-5-4-6-16-17(15)20-13-19-16/h4-6,13-14H,2-3,7-12H2,1H3,(H,19,20)
InChIKeyOPNZHRLMVKTDOV-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.23
Rot. Bonds6

About (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate

(1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate (PubChem CID 15544722) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate
PubChem CID15544722
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate
SMILESCCCCN1CCC(COC(=O)c2cccc3[nH]cnc23)CC1
InChIInChI=1S/C18H25N3O2/c1-2-3-9-21-10-7-14(8-11-21)12-23-18(22)15-5-4-6-16-17(15)20-13-19-16/h4-6,13-14H,2-3,7-12H2,1H3,(H,19,20)
InChIKeyOPNZHRLMVKTDOV-UHFFFAOYSA-N
XLogP3.23
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate (CID 15544722) is (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate is CCCCN1CCC(COC(=O)c2cccc3[nH]cnc23)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate?
The InChIKey is OPNZHRLMVKTDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-3-9-21-10-7-14(8-11-21)12-23-18(22)15-5-4-6-16-17(15)20-13-19-16/h4-6,13-14H,2-3,7-12H2,1H3,(H,19,20).
What are the key properties of (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate?
(1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl)methyl 1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 15544722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).