N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C18H25ClN6O3 — CID 119778293

IUPACN-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCc1ccc([N+](=O)[O-])cc1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H24N6O3.ClH/c25-18(17-13-23(22-21-17)15-8-11-19-12-9-15)20-10-2-1-3-14-4-6-16(7-5-14)24(26)27;/h4-7,13,15,19H,1-3,8-12H2,(H,20,25);1H
InChIKeyCXMRUHZISFLKKD-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.29
Rot. Bonds8

About N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119778293) has the molecular formula C18H25ClN6O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119778293
Molecular FormulaC18H25ClN6O3
Molecular Weight408.89 g/mol
Exact Mass408.17
IUPAC NameN-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCc1ccc([N+](=O)[O-])cc1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H24N6O3.ClH/c25-18(17-13-23(22-21-17)15-8-11-19-12-9-15)20-10-2-1-3-14-4-6-16(7-5-14)24(26)27;/h4-7,13,15,19H,1-3,8-12H2,(H,20,25);1H
InChIKeyCXMRUHZISFLKKD-UHFFFAOYSA-N
XLogP2.29
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

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
N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670857
1-piperidin-4-yl-N-(3-pyrrolidin-1-ylpropyl)triazole-4-carboxamide;dihydrochloride
CID 119835561
N-[3-(dipropylamino)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119861207
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
1-piperidin-4-yl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]triazole-4-carboxamide
CID 119721502
N-(2-acetamidoethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283255
1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxamide;hydrochloride
CID 119727706
N-[4-(N-methylanilino)butyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119861961
N-[4-(3-phenylpropyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119769374

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119778293) is N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cl.O=C(NCCCCc1ccc([N+](=O)[O-])cc1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is CXMRUHZISFLKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3.ClH/c25-18(17-13-23(22-21-17)15-8-11-19-12-9-15)20-10-2-1-3-14-4-6-16(7-5-14)24(26)27;/h4-7,13,15,19H,1-3,8-12H2,(H,20,25);1H.
What are the key properties of N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119778293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).