methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate

C21H27N3O2 — CID 1475134

IUPACmethyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1CN1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C21H27N3O2/c1-15-6-4-7-16(2)20(15)24-12-10-23(11-13-24)14-18-17(21(25)26-3)8-5-9-19(18)22/h4-9H,10-14,22H2,1-3H3
InChIKeyIBBWSQHOBDVPGV-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.99
Rot. Bonds4

About methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate

methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate (PubChem CID 1475134) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate
PubChem CID1475134
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Namemethyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1CN1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C21H27N3O2/c1-15-6-4-7-16(2)20(15)24-12-10-23(11-13-24)14-18-17(21(25)26-3)8-5-9-19(18)22/h4-9H,10-14,22H2,1-3H3
InChIKeyIBBWSQHOBDVPGV-UHFFFAOYSA-N
XLogP2.99
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.99
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-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate (CID 1475134) is methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(N)c1CN1CCN(c2c(C)cccc2C)CC1.
What is the InChIKey of methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is IBBWSQHOBDVPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-6-4-7-16(2)20(15)24-12-10-23(11-13-24)14-18-17(21(25)26-3)8-5-9-19(18)22/h4-9H,10-14,22H2,1-3H3.
What are the key properties of methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate?
methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 353.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 1475134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).