methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

C20H24N4O3 — CID 134584349

IUPACmethyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccccc2)nc1
InChIInChI=1S/C20H24N4O3/c1-22-10-12-23(13-11-22)20(26)24(18-6-4-3-5-7-18)15-17-9-8-16(14-21-17)19(25)27-2/h3-9,14H,10-13,15H2,1-2H3
InChIKeyXTQUSAPISAEVBT-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.24
Rot. Bonds4

About methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (PubChem CID 134584349) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
PubChem CID134584349
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Namemethyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccccc2)nc1
InChIInChI=1S/C20H24N4O3/c1-22-10-12-23(13-11-22)20(26)24(18-6-4-3-5-7-18)15-17-9-8-16(14-21-17)19(25)27-2/h3-9,14H,10-13,15H2,1-2H3
InChIKeyXTQUSAPISAEVBT-UHFFFAOYSA-N
XLogP2.24
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Methyl 6-methylnicotinate
CID 231548
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
6-Phenylethynyl-nicotinic acid methyl ester
CID 14343219
Methyl 4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
CID 1872663
Ethyl 2,6-dimethyl-5-[(4-methylpyridin-2-yl)carbamoylamino]pyridine-3-carboxylate
CID 2341879
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Nampt activator-1
CID 969968
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-cyanonicotinate
CID 24751574
Ethyl 4-(pyridin-2-ylmethylcarbamoylamino)benzoate
CID 6466060
Ethyl 4-(3-(pyridin-3-ylmethyl)ureido)benzoate
CID 6470978
Methyl 6-phenylnicotinate
CID 13129505

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (CID 134584349) is methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccccc2)nc1.
What is the InChIKey of methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The InChIKey is XTQUSAPISAEVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22-10-12-23(13-11-22)20(26)24(18-6-4-3-5-7-18)15-17-9-8-16(14-21-17)19(25)27-2/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 134584349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).