5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C17H24ClN7O3 — CID 119692360

IUPAC5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NCCNc2ccccc2[N+](=O)[O-])nnn1C1CCNCC1.Cl
InChIInChI=1S/C17H23N7O3.ClH/c1-12-16(21-22-23(12)13-6-8-18-9-7-13)17(25)20-11-10-19-14-4-2-3-5-15(14)24(26)27;/h2-5,13,18-19H,6-11H2,1H3,(H,20,25);1H
InChIKeyYPZKWLASNNFJQF-UHFFFAOYSA-N
MW409.88 g/mol
LogP1.68
Rot. Bonds7

About 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119692360) has the molecular formula C17H24ClN7O3 and a molecular weight of 409.88 g/mol. Its IUPAC name is 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119692360
Molecular FormulaC17H24ClN7O3
Molecular Weight409.88 g/mol
Exact Mass409.16
IUPAC Name5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NCCNc2ccccc2[N+](=O)[O-])nnn1C1CCNCC1.Cl
InChIInChI=1S/C17H23N7O3.ClH/c1-12-16(21-22-23(12)13-6-8-18-9-7-13)17(25)20-11-10-19-14-4-2-3-5-15(14)24(26)27;/h2-5,13,18-19H,6-11H2,1H3,(H,20,25);1H
InChIKeyYPZKWLASNNFJQF-UHFFFAOYSA-N
XLogP1.68
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670814
5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119691404
N-(2-cyclopropylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119790407
N-butyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671844
N-[2-(2-chlorophenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705388
N-[2-(2-fluorophenyl)-2-methylpropyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119766068
N-(2,2-diphenylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688023
5-methyl-N-(2-naphthalen-1-yloxyethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119738741
5-methyl-1-piperidin-4-yl-N-[2-(2-propan-2-ylphenoxy)ethyl]triazole-4-carboxamide
CID 119784371
N-(2-ethoxyphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675634
5-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119813044
N-(2-cyclohexylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119725707

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119692360) is 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cc1c(C(=O)NCCNc2ccccc2[N+](=O)[O-])nnn1C1CCNCC1.Cl.
What is the InChIKey of 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is YPZKWLASNNFJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3.ClH/c1-12-16(21-22-23(12)13-6-8-18-9-7-13)17(25)20-11-10-19-14-4-2-3-5-15(14)24(26)27;/h2-5,13,18-19H,6-11H2,1H3,(H,20,25);1H.
What are the key properties of 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 409.88 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119692360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).