methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate

C19H23N3O2 — CID 53213974

IUPACmethyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ccc(C)cc3)CC2)c(N)c1
InChIInChI=1S/C19H23N3O2/c1-14-3-6-16(7-4-14)21-9-11-22(12-10-21)18-8-5-15(13-17(18)20)19(23)24-2/h3-8,13H,9-12,20H2,1-2H3
InChIKeyBBHBMBPBEYEXKP-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.69
Rot. Bonds3

About methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate

methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate (PubChem CID 53213974) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
PubChem CID53213974
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Namemethyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ccc(C)cc3)CC2)c(N)c1
InChIInChI=1S/C19H23N3O2/c1-14-3-6-16(7-4-14)21-9-11-22(12-10-21)18-8-5-15(13-17(18)20)19(23)24-2/h3-8,13H,9-12,20H2,1-2H3
InChIKeyBBHBMBPBEYEXKP-UHFFFAOYSA-N
XLogP2.69
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789
propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129451354
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 100634630
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891853
methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate (CID 53213974) is methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(c3ccc(C)cc3)CC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate?
The InChIKey is BBHBMBPBEYEXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-3-6-16(7-4-14)21-9-11-22(12-10-21)18-8-5-15(13-17(18)20)19(23)24-2/h3-8,13H,9-12,20H2,1-2H3.
What are the key properties of methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate?
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate has a molecular weight of 325.41 g/mol, XLogP of 2.69, 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-(4-methylphenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 53213974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).