1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide

C19H24N4O2 — CID 60511961

IUPAC1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide
SMILESCC(CNC(=O)c1cccc[n+]1[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H24N4O2/c1-16(15-20-19(24)18-9-5-6-10-23(18)25)21-11-13-22(14-12-21)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,20,24)
InChIKeyMUSBHQRVLVYBCH-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.26
Rot. Bonds5

About 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide

1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide (PubChem CID 60511961) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide
PubChem CID60511961
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide
SMILESCC(CNC(=O)c1cccc[n+]1[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H24N4O2/c1-16(15-20-19(24)18-9-5-6-10-23(18)25)21-11-13-22(14-12-21)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,20,24)
InChIKeyMUSBHQRVLVYBCH-UHFFFAOYSA-N
XLogP1.26
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
CID 110894090
1,5-dimethyl-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
CID 86989887
2,4-dimethyl-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55694971
2-bromo-4-fluoro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55694970
2-(4-aminophenyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 119902072
N-[2-(4-phenylpiperazin-1-yl)propyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167795317
4-amino-N-[2-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 120566019
4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564755
N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]-4-(propan-2-ylsulfamoyl)-1H-pyrrole-2-carboxamide
CID 96508325
3,3,5,5-tetramethyl-N-[2-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboxamide
CID 167961771
3-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 55695053
N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 94883996

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide (CID 60511961) is 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide is CC(CNC(=O)c1cccc[n+]1[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide?
The InChIKey is MUSBHQRVLVYBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-16(15-20-19(24)18-9-5-6-10-23(18)25)21-11-13-22(14-12-21)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,20,24).
What are the key properties of 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide?
1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60511961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).