methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate

C18H21N3O2 — CID 170180022

IUPACmethyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCN(c3ccccc3)CC2)c1N
InChIInChI=1S/C18H21N3O2/c1-23-18(22)15-8-5-9-16(17(15)19)21-12-10-20(11-13-21)14-6-3-2-4-7-14/h2-9H,10-13,19H2,1H3
InChIKeyYANVQSHJOQCNDB-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.38
Rot. Bonds3

About methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate

methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate (PubChem CID 170180022) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
PubChem CID170180022
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Namemethyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCN(c3ccccc3)CC2)c1N
InChIInChI=1S/C18H21N3O2/c1-23-18(22)15-8-5-9-16(17(15)19)21-12-10-20(11-13-21)14-6-3-2-4-7-14/h2-9H,10-13,19H2,1H3
InChIKeyYANVQSHJOQCNDB-UHFFFAOYSA-N
XLogP2.38
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate
CID 167430212
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891836
methyl 2-amino-3-(2-ethylmorpholin-4-yl)benzoate
CID 113332612
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
CID 6987031

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate (CID 170180022) is methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate is COC(=O)c1cccc(N2CCN(c3ccccc3)CC2)c1N.
What is the InChIKey of methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate?
The InChIKey is YANVQSHJOQCNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-18(22)15-8-5-9-16(17(15)19)21-12-10-20(11-13-21)14-6-3-2-4-7-14/h2-9H,10-13,19H2,1H3.
What are the key properties of methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate?
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate has a molecular weight of 311.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate is sourced from PubChem (CID 170180022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).