N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride

C39H46Cl2N6O — CID 22450035

IUPACN-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(C)C(=O)CCC4CCN(Cc5ccccc5)CC4)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C39H44N6O.2ClH/c1-43(38(46)21-15-30-22-24-44(25-23-30)27-31-8-4-2-5-9-31)34-18-19-36-35(26-34)42-37(45(36)28-32-10-6-3-7-11-32)20-14-29-12-16-33(17-13-29)39(40)41;;/h2-13,16-19,26,30H,14-15,20-25,27-28H2,1H3,(H3,40,41);2*1H
InChIKeyHCCGGAANPBONJI-UHFFFAOYSA-N
MW685.74 g/mol
LogP7.65
Rot. Bonds12

About N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride

N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride (PubChem CID 22450035) has the molecular formula C39H46Cl2N6O and a molecular weight of 685.74 g/mol. Its IUPAC name is N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
PubChem CID22450035
Molecular FormulaC39H46Cl2N6O
Molecular Weight685.74 g/mol
Exact Mass684.31
IUPAC NameN-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(C)C(=O)CCC4CCN(Cc5ccccc5)CC4)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C39H44N6O.2ClH/c1-43(38(46)21-15-30-22-24-44(25-23-30)27-31-8-4-2-5-9-31)34-18-19-36-35(26-34)42-37(45(36)28-32-10-6-3-7-11-32)20-14-29-12-16-33(17-13-29)39(40)41;;/h2-13,16-19,26,30H,14-15,20-25,27-28H2,1H3,(H3,40,41);2*1H
InChIKeyHCCGGAANPBONJI-UHFFFAOYSA-N
XLogP7.65
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.74
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride?
The IUPAC name of N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride (CID 22450035) is N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride.
What is the SMILES notation for N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride?
The canonical SMILES for N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(C)C(=O)CCC4CCN(Cc5ccccc5)CC4)ccc3n2Cc2ccccc2)cc1.
What is the InChIKey of N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride?
The InChIKey is HCCGGAANPBONJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O.2ClH/c1-43(38(46)21-15-30-22-24-44(25-23-30)27-31-8-4-2-5-9-31)34-18-19-36-35(26-34)42-37(45(36)28-32-10-6-3-7-11-32)20-14-29-12-16-33(17-13-29)39(40)41;;/h2-13,16-19,26,30H,14-15,20-25,27-28H2,1H3,(H3,40,41);2*1H.
What are the key properties of N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride?
N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride has a molecular weight of 685.74 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride is sourced from PubChem (CID 22450035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).