methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate

C23H30N4O3 — CID 112822713

IUPACmethyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)cn1
InChIInChI=1S/C23H30N4O3/c1-18-6-5-7-20(16-18)27-14-12-26(13-15-27)11-4-3-10-24-22(28)19-8-9-21(25-17-19)23(29)30-2/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,24,28)
InChIKeyOGWGTHINXLKULI-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.51
Rot. Bonds8

About methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate

methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate (PubChem CID 112822713) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate
PubChem CID112822713
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Namemethyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)cn1
InChIInChI=1S/C23H30N4O3/c1-18-6-5-7-20(16-18)27-14-12-26(13-15-27)11-4-3-10-24-22(28)19-8-9-21(25-17-19)23(29)30-2/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,24,28)
InChIKeyOGWGTHINXLKULI-UHFFFAOYSA-N
XLogP2.51
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 86968073
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 38440983
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885248
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
methane;N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]quinoline-2-carboxamide
CID 161383648
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010293
4-(5-methyl-3,4-dihydropyrazol-2-yl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55760895
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide
CID 46431818

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate (CID 112822713) is methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate is COC(=O)c1ccc(C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)cn1.
What is the InChIKey of methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is OGWGTHINXLKULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-18-6-5-7-20(16-18)27-14-12-26(13-15-27)11-4-3-10-24-22(28)19-8-9-21(25-17-19)23(29)30-2/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,24,28).
What are the key properties of methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate?
methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 112822713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).