methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate

C19H23N3O2 — CID 1475138

IUPACmethyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N3O2/c1-24-19(23)16-8-5-9-18(20)17(16)14-21-10-12-22(13-11-21)15-6-3-2-4-7-15/h2-9H,10-14,20H2,1H3
InChIKeyWJZQYIQUONQUQC-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.38
Rot. Bonds4

About methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate

methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate (PubChem CID 1475138) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
PubChem CID1475138
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Namemethyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N3O2/c1-24-19(23)16-8-5-9-18(20)17(16)14-21-10-12-22(13-11-21)15-6-3-2-4-7-15/h2-9H,10-14,20H2,1H3
InChIKeyWJZQYIQUONQUQC-UHFFFAOYSA-N
XLogP2.38
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.38
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-phenylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate (CID 1475138) is methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate is COC(=O)c1cccc(N)c1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate?
The InChIKey is WJZQYIQUONQUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-24-19(23)16-8-5-9-18(20)17(16)14-21-10-12-22(13-11-21)15-6-3-2-4-7-15/h2-9H,10-14,20H2,1H3.
What are the key properties of methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate?
methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate has a molecular weight of 325.41 g/mol, XLogP of 2.38, 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-phenylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 1475138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).