N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C18H25Cl2N7O — CID 119834571

IUPACN-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCn1cnc2ccccc21)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H23N7O.2ClH/c26-18(16-12-25(23-22-16)14-6-9-19-10-7-14)20-8-3-11-24-13-21-15-4-1-2-5-17(15)24;;/h1-2,4-5,12-14,19H,3,6-11H2,(H,20,26);2*1H
InChIKeyVTDJWZWXLQNDJK-UHFFFAOYSA-N
MW426.35 g/mol
LogP2.22
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119834571) has the molecular formula C18H25Cl2N7O and a molecular weight of 426.35 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119834571
Molecular FormulaC18H25Cl2N7O
Molecular Weight426.35 g/mol
Exact Mass425.15
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCn1cnc2ccccc21)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H23N7O.2ClH/c26-18(16-12-25(23-22-16)14-6-9-19-10-7-14)20-8-3-11-24-13-21-15-4-1-2-5-17(15)24;;/h1-2,4-5,12-14,19H,3,6-11H2,(H,20,26);2*1H
InChIKeyVTDJWZWXLQNDJK-UHFFFAOYSA-N
XLogP2.22
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-piperidin-4-yl-N-(3-pyrrolidin-1-ylpropyl)triazole-4-carboxamide;dihydrochloride
CID 119835561
N-(6-hydroxyhexyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 107842557
N-(5-amino-5-oxopentyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 106235634
N-(4-phenylmethoxybutyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119763497
1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride
CID 119888822
N-[4-(N-methylanilino)butyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119861961
N-[3-[benzyl(methyl)amino]propyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119835652
N-[3-(4-methylphenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119757238
N-[3-(dipropylamino)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119861207
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119692171
N-(2-acetamidoethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283255
N-[3-[cyclohexyl(methyl)amino]propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119851112

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119834571) is N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCCn1cnc2ccccc21)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is VTDJWZWXLQNDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O.2ClH/c26-18(16-12-25(23-22-16)14-6-9-19-10-7-14)20-8-3-11-24-13-21-15-4-1-2-5-17(15)24;;/h1-2,4-5,12-14,19H,3,6-11H2,(H,20,26);2*1H.
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 426.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119834571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).