methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate

C17H20N4O2 — CID 146347076

IUPACmethyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCN(c3ccccn3)CC2)ccc1N
InChIInChI=1S/C17H20N4O2/c1-23-17(22)14-12-13(5-6-15(14)18)20-8-10-21(11-9-20)16-4-2-3-7-19-16/h2-7,12H,8-11,18H2,1H3
InChIKeyOBWPWUAVLCRNAU-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.78
Rot. Bonds3

About methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate

methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate (PubChem CID 146347076) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate
PubChem CID146347076
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Namemethyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCN(c3ccccn3)CC2)ccc1N
InChIInChI=1S/C17H20N4O2/c1-23-17(22)14-12-13(5-6-15(14)18)20-8-10-21(11-9-20)16-4-2-3-7-19-16/h2-7,12H,8-11,18H2,1H3
InChIKeyOBWPWUAVLCRNAU-UHFFFAOYSA-N
XLogP1.78
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(4-pyridin-2-ylpiperazin-1-yl)aniline
CID 63671263
2-[(2-methoxyacetyl)amino]-5-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 50782137
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
2-[(2-methylbenzoyl)amino]-5-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 50781891
dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate
CID 3866296
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
N-[5-(4-pyridin-2-ylpiperazin-1-yl)-2-pyridinyl]propanamide
CID 113029557
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
CID 79915924
3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)aniline
CID 115980573
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate (CID 146347076) is methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate is COC(=O)c1cc(N2CCN(c3ccccn3)CC2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate?
The InChIKey is OBWPWUAVLCRNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-23-17(22)14-12-13(5-6-15(14)18)20-8-10-21(11-9-20)16-4-2-3-7-19-16/h2-7,12H,8-11,18H2,1H3.
What are the key properties of methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate?
methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate has a molecular weight of 312.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate is sourced from PubChem (CID 146347076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).