methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate

C19H22N4O3 — CID 3676674

IUPACmethyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3cccc(C)n3)CC2)c1
InChIInChI=1S/C19H22N4O3/c1-14-5-3-8-17(20-14)22-9-11-23(12-10-22)19(25)21-16-7-4-6-15(13-16)18(24)26-2/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeyUFWXHHZXSCLNNV-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.53
Rot. Bonds3

About methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate

methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 3676674) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID3676674
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3cccc(C)n3)CC2)c1
InChIInChI=1S/C19H22N4O3/c1-14-5-3-8-17(20-14)22-9-11-23(12-10-22)19(25)21-16-7-4-6-15(13-16)18(24)26-2/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeyUFWXHHZXSCLNNV-UHFFFAOYSA-N
XLogP2.53
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate
CID 3866296
methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3810265
methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate
CID 53052228
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
N-(2,5-dimethylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 3680055
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate
CID 113105249
N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 23995873
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate (CID 3676674) is methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCN(c3cccc(C)n3)CC2)c1.
What is the InChIKey of methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is UFWXHHZXSCLNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14-5-3-8-17(20-14)22-9-11-23(12-10-22)19(25)21-16-7-4-6-15(13-16)18(24)26-2/h3-8,13H,9-12H2,1-2H3,(H,21,25).
What are the key properties of methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 3676674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).