ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate

C29H33N5O3 — CID 24799640

IUPACethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(NC1CCN(Cc3ccccc3)CC1)n2Cc1nc(C)ccc1O
InChIInChI=1S/C29H33N5O3/c1-3-37-28(36)22-10-11-26-24(17-22)32-29(34(26)19-25-27(35)12-9-20(2)30-25)31-23-13-15-33(16-14-23)18-21-7-5-4-6-8-21/h4-12,17,23,35H,3,13-16,18-19H2,1-2H3,(H,31,32)
InChIKeyLJBKBFSAQVFDOD-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.75
Rot. Bonds8

About ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate

ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate (PubChem CID 24799640) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate
PubChem CID24799640
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Nameethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(NC1CCN(Cc3ccccc3)CC1)n2Cc1nc(C)ccc1O
InChIInChI=1S/C29H33N5O3/c1-3-37-28(36)22-10-11-26-24(17-22)32-29(34(26)19-25-27(35)12-9-20(2)30-25)31-23-13-15-33(16-14-23)18-21-7-5-4-6-8-21/h4-12,17,23,35H,3,13-16,18-19H2,1-2H3,(H,31,32)
InChIKeyLJBKBFSAQVFDOD-UHFFFAOYSA-N
XLogP4.75
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

CID 11249932
CID 11249932
CID 491098
CID 491098
CID 11168530
CID 11168530
CID 24799465
CID 24799465
CID 24799467
CID 24799467
CID 24801203
CID 24801203
CID 25164869
CID 25164869
CID 24799468
CID 24799468
CID 24801034
CID 24801034
CID 24801205
CID 24801205
CID 5279716
CID 5279716
CID 10140778
CID 10140778

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate (CID 24799640) is ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(NC1CCN(Cc3ccccc3)CC1)n2Cc1nc(C)ccc1O.
What is the InChIKey of ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is LJBKBFSAQVFDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-3-37-28(36)22-10-11-26-24(17-22)32-29(34(26)19-25-27(35)12-9-20(2)30-25)31-23-13-15-33(16-14-23)18-21-7-5-4-6-8-21/h4-12,17,23,35H,3,13-16,18-19H2,1-2H3,(H,31,32).
What are the key properties of ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzylpiperidin-4-yl)amino]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 24799640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).