methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate

C22H24N4O3 — CID 6484689

IUPACmethyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)cc1
InChIInChI=1S/C22H24N4O3/c1-29-22(28)16-7-5-15(6-8-16)21(27)23-17-9-10-18-19(13-17)25-20(24-18)14-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)(H,24,25)
InChIKeyUVAMTJLXRMVTBI-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.59
Rot. Bonds5

About methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate

methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate (PubChem CID 6484689) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate
PubChem CID6484689
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)cc1
InChIInChI=1S/C22H24N4O3/c1-29-22(28)16-7-5-15(6-8-16)21(27)23-17-9-10-18-19(13-17)25-20(24-18)14-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)(H,24,25)
InChIKeyUVAMTJLXRMVTBI-UHFFFAOYSA-N
XLogP3.59
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate (CID 6484689) is methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)cc1.
What is the InChIKey of methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate?
The InChIKey is UVAMTJLXRMVTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-29-22(28)16-7-5-15(6-8-16)21(27)23-17-9-10-18-19(13-17)25-20(24-18)14-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)(H,24,25).
What are the key properties of methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate?
methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate has a molecular weight of 392.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate is sourced from PubChem (CID 6484689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).