N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide

C21H28N4O2 — CID 60513204

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C21H28N4O2/c1-18-7-6-8-19(17-18)24-15-13-23(14-16-24)11-5-3-10-22-21(26)20-9-2-4-12-25(20)27/h2,4,6-9,12,17H,3,5,10-11,13-16H2,1H3,(H,22,26)
InChIKeyUTRLVASRVLMQMW-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.96
Rot. Bonds7

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60513204) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60513204
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cccc[n+]3[O-])CC2)c1
InChIInChI=1S/C21H28N4O2/c1-18-7-6-8-19(17-18)24-15-13-23(14-16-24)11-5-3-10-22-21(26)20-9-2-4-12-25(20)27/h2,4,6-9,12,17H,3,5,10-11,13-16H2,1H3,(H,22,26)
InChIKeyUTRLVASRVLMQMW-UHFFFAOYSA-N
XLogP1.96
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
methane;N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]quinoline-2-carboxamide
CID 161383648
4-acetyl-3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1H-pyrrole-2-carboxamide
CID 34246220
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-phenylbutanamide
CID 42959856
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide
CID 46431818
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60513204) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide is Cc1cccc(N2CCN(CCCCNC(=O)c3cccc[n+]3[O-])CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is UTRLVASRVLMQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-18-7-6-8-19(17-18)24-15-13-23(14-16-24)11-5-3-10-22-21(26)20-9-2-4-12-25(20)27/h2,4,6-9,12,17H,3,5,10-11,13-16H2,1H3,(H,22,26).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60513204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).