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

C20H25N3O2 — CID 11551828

IUPACmethyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)cc1NCc1ccccc1
InChIInChI=1S/C20H25N3O2/c1-22-10-12-23(13-11-22)17-8-9-18(20(24)25-2)19(14-17)21-15-16-6-4-3-5-7-16/h3-9,14,21H,10-13,15H2,1-2H3
InChIKeyWFOLZSRGLJHBCN-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.84
Rot. Bonds5

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

methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 11551828) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID11551828
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Namemethyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)cc1NCc1ccccc1
InChIInChI=1S/C20H25N3O2/c1-22-10-12-23(13-11-22)17-8-9-18(20(24)25-2)19(14-17)21-15-16-6-4-3-5-7-16/h3-9,14,21H,10-13,15H2,1-2H3
InChIKeyWFOLZSRGLJHBCN-UHFFFAOYSA-N
XLogP2.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate (CID 11551828) is methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)cc1NCc1ccccc1.
What is the InChIKey of methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is WFOLZSRGLJHBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-10-12-23(13-11-22)17-8-9-18(20(24)25-2)19(14-17)21-15-16-6-4-3-5-7-16/h3-9,14,21H,10-13,15H2,1-2H3.
What are the key properties of methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate?
methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 339.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 11551828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).