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

C18H21N3O2 — CID 1489305

IUPACmethyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(N)c1
InChIInChI=1S/C18H21N3O2/c1-23-18(22)14-7-8-17(16(19)13-14)21-11-9-20(10-12-21)15-5-3-2-4-6-15/h2-8,13H,9-12,19H2,1H3
InChIKeyUOFVTIIWLSODHW-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.38
Rot. Bonds3

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

methyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate (PubChem CID 1489305) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is methyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate
PubChem CID1489305
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Namemethyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(N)c1
InChIInChI=1S/C18H21N3O2/c1-23-18(22)14-7-8-17(16(19)13-14)21-11-9-20(10-12-21)15-5-3-2-4-6-15/h2-8,13H,9-12,19H2,1H3
InChIKeyUOFVTIIWLSODHW-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate (CID 1489305) is methyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate?
The InChIKey is UOFVTIIWLSODHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-18(22)14-7-8-17(16(19)13-14)21-11-9-20(10-12-21)15-5-3-2-4-6-15/h2-8,13H,9-12,19H2,1H3.
What are the key properties of methyl 3-amino-4-(4-phenylpiperazin-1-yl)benzoate?
methyl 3-amino-4-(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 3-amino-4-(4-phenylpiperazin-1-yl)benzoate is sourced from PubChem (CID 1489305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).