4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride

C21H24ClN5O — CID 23302881

IUPAC4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N4CCCCC4=O)ccc3n2C)cc1
InChIInChI=1S/C21H23N5O.ClH/c1-25-18-10-9-16(26-11-3-2-4-20(26)27)13-17(18)24-19(25)12-14-5-7-15(8-6-14)21(22)23;/h5-10,13H,2-4,11-12H2,1H3,(H3,22,23);1H
InChIKeyNJIBJCZJUHDVPE-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.39
Rot. Bonds4

About 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride

4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride (PubChem CID 23302881) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
PubChem CID23302881
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N4CCCCC4=O)ccc3n2C)cc1
InChIInChI=1S/C21H23N5O.ClH/c1-25-18-10-9-16(26-11-3-2-4-20(26)27)13-17(18)24-19(25)12-14-5-7-15(8-6-14)21(22)23;/h5-10,13H,2-4,11-12H2,1H3,(H3,22,23);1H
InChIKeyNJIBJCZJUHDVPE-UHFFFAOYSA-N
XLogP3.39
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride (CID 23302881) is 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N4CCCCC4=O)ccc3n2C)cc1.
What is the InChIKey of 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is NJIBJCZJUHDVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.ClH/c1-25-18-10-9-16(26-11-3-2-4-20(26)27)13-17(18)24-19(25)12-14-5-7-15(8-6-14)21(22)23;/h5-10,13H,2-4,11-12H2,1H3,(H3,22,23);1H.
What are the key properties of 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride?
4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 23302881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).