methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate

C20H25N3O2 — CID 66598906

IUPACmethyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3)[C@H](C)C2)c(N)c1
InChIInChI=1S/C20H25N3O2/c1-15-13-23(11-10-22(15)14-16-6-4-3-5-7-16)19-9-8-17(12-18(19)21)20(24)25-2/h3-9,12,15H,10-11,13-14,21H2,1-2H3/t15-/m1/s1
InChIKeyNARFVUHXNWKERZ-OAHLLOKOSA-N
MW339.44 g/mol
LogP2.77
Rot. Bonds4

About methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate

methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate (PubChem CID 66598906) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
PubChem CID66598906
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Namemethyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3)[C@H](C)C2)c(N)c1
InChIInChI=1S/C20H25N3O2/c1-15-13-23(11-10-22(15)14-16-6-4-3-5-7-16)19-9-8-17(12-18(19)21)20(24)25-2/h3-9,12,15H,10-11,13-14,21H2,1-2H3/t15-/m1/s1
InChIKeyNARFVUHXNWKERZ-OAHLLOKOSA-N
XLogP2.77
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide
CID 100633265
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate (CID 66598906) is methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(Cc3ccccc3)[C@H](C)C2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate?
The InChIKey is NARFVUHXNWKERZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-13-23(11-10-22(15)14-16-6-4-3-5-7-16)19-9-8-17(12-18(19)21)20(24)25-2/h3-9,12,15H,10-11,13-14,21H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate?
methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate has a molecular weight of 339.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 66598906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).