methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate

C19H21N3O3 — CID 19572760

IUPACmethyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)17-6-4-16(5-7-17)18(23)22-11-9-21(10-12-22)14-15-3-2-8-20-13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyRVEZRNBIEPJOKF-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.83
Rot. Bonds4

About methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate

methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate (PubChem CID 19572760) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
PubChem CID19572760
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)17-6-4-16(5-7-17)18(23)22-11-9-21(10-12-22)14-15-3-2-8-20-13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyRVEZRNBIEPJOKF-UHFFFAOYSA-N
XLogP1.83
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
[4-(4-methylpyrazol-1-yl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55790458
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
[4-[(3-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572749
5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 112834519
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 78950056
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70787566
methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 23797769
N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47238319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate (CID 19572760) is methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate?
The InChIKey is RVEZRNBIEPJOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-25-19(24)17-6-4-16(5-7-17)18(23)22-11-9-21(10-12-22)14-15-3-2-8-20-13-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate?
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate has a molecular weight of 339.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 19572760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).