methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate

C21H27N3O2 — CID 11501251

IUPACmethyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)cc1NCCc1ccccc1
InChIInChI=1S/C21H27N3O2/c1-23-12-14-24(15-13-23)18-8-9-19(21(25)26-2)20(16-18)22-11-10-17-6-4-3-5-7-17/h3-9,16,22H,10-15H2,1-2H3
InChIKeyJXFNOYWXKCDHGQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.88
Rot. Bonds6

About methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate

methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate (PubChem CID 11501251) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate
PubChem CID11501251
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Namemethyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)cc1NCCc1ccccc1
InChIInChI=1S/C21H27N3O2/c1-23-12-14-24(15-13-23)18-8-9-19(21(25)26-2)20(16-18)22-11-10-17-6-4-3-5-7-17/h3-9,16,22H,10-15H2,1-2H3
InChIKeyJXFNOYWXKCDHGQ-UHFFFAOYSA-N
XLogP2.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate?
The IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate (CID 11501251) is methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate.
What is the SMILES notation for methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate?
The canonical SMILES for methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)cc1NCCc1ccccc1.
What is the InChIKey of methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate?
The InChIKey is JXFNOYWXKCDHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23-12-14-24(15-13-23)18-8-9-19(21(25)26-2)20(16-18)22-11-10-17-6-4-3-5-7-17/h3-9,16,22H,10-15H2,1-2H3.
What are the key properties of methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate?
methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate has a molecular weight of 353.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoate is sourced from PubChem (CID 11501251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).