3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide

C21H23IN4O — CID 134828612

IUPAC3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)cc1I
InChIInChI=1S/C21H23IN4O/c1-14-5-6-15(11-17(14)22)21(27)23-16-7-8-18-19(12-16)25-20(24-18)13-26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyVMKBJIIRNPWSSI-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.71
Rot. Bonds4

About 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide

3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide (PubChem CID 134828612) has the molecular formula C21H23IN4O and a molecular weight of 474.35 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide
PubChem CID134828612
Molecular FormulaC21H23IN4O
Molecular Weight474.35 g/mol
Exact Mass474.09
IUPAC Name3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)cc1I
InChIInChI=1S/C21H23IN4O/c1-14-5-6-15(11-17(14)22)21(27)23-16-7-8-18-19(12-16)25-20(24-18)13-26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyVMKBJIIRNPWSSI-UHFFFAOYSA-N
XLogP4.71
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide?
The IUPAC name of 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide (CID 134828612) is 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide is Cc1ccc(C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide?
The InChIKey is VMKBJIIRNPWSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN4O/c1-14-5-6-15(11-17(14)22)21(27)23-16-7-8-18-19(12-16)25-20(24-18)13-26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)(H,24,25).
What are the key properties of 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide?
3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide has a molecular weight of 474.35 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 134828612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).