methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate

C19H22N4O3 — CID 113108763

IUPACmethyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccncc3)CC2)cc1
InChIInChI=1S/C19H22N4O3/c1-26-18(24)16-2-4-17(5-3-16)22-10-12-23(13-11-22)19(25)21-14-15-6-8-20-9-7-15/h2-9H,10-14H2,1H3,(H,21,25)
InChIKeyYWEMKQQVTFXJEY-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.90
Rot. Bonds4

About methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate

methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate (PubChem CID 113108763) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
PubChem CID113108763
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccncc3)CC2)cc1
InChIInChI=1S/C19H22N4O3/c1-26-18(24)16-2-4-17(5-3-16)22-10-12-23(13-11-22)19(25)21-14-15-6-8-20-9-7-15/h2-9H,10-14H2,1H3,(H,21,25)
InChIKeyYWEMKQQVTFXJEY-UHFFFAOYSA-N
XLogP1.90
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
N-[(4-morpholin-4-ylphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86831395
4-acetyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 110706314
4-(4-chlorophenyl)-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]piperazine-1-carboxamide
CID 56762086
methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113108106
N-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 38202199
4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108746
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111242083
N-(pyridin-4-ylmethyl)azepane-1-carboxamide
CID 110706356
2,2-dimethyl-3-oxo-3-(4-phenylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 108963654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate (CID 113108763) is methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)NCc3ccncc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate?
The InChIKey is YWEMKQQVTFXJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-18(24)16-2-4-17(5-3-16)22-10-12-23(13-11-22)19(25)21-14-15-6-8-20-9-7-15/h2-9H,10-14H2,1H3,(H,21,25).
What are the key properties of methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate?
methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113108763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).