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

C27H30N4O3 — CID 70589623

IUPACmethyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)cc1NCC(C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H30N4O3/c1-34-27(33)23-13-12-21(28)18-24(23)29-19-25(26(32)20-8-4-2-5-9-20)31-16-14-30(15-17-31)22-10-6-3-7-11-22/h2-13,18,25,29H,14-17,19,28H2,1H3
InChIKeyQZYZNSJZILRDBA-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.54
Rot. Bonds8

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

methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate (PubChem CID 70589623) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
PubChem CID70589623
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Namemethyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)cc1NCC(C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H30N4O3/c1-34-27(33)23-13-12-21(28)18-24(23)29-19-25(26(32)20-8-4-2-5-9-20)31-16-14-30(15-17-31)22-10-6-3-7-11-22/h2-13,18,25,29H,14-17,19,28H2,1H3
InChIKeyQZYZNSJZILRDBA-UHFFFAOYSA-N
XLogP3.54
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
The IUPAC name of methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate (CID 70589623) is methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate.
What is the SMILES notation for methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
The canonical SMILES for methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate is COC(=O)c1ccc(N)cc1NCC(C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
The InChIKey is QZYZNSJZILRDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-34-27(33)23-13-12-21(28)18-24(23)29-19-25(26(32)20-8-4-2-5-9-20)31-16-14-30(15-17-31)22-10-6-3-7-11-22/h2-13,18,25,29H,14-17,19,28H2,1H3.
What are the key properties of methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate has a molecular weight of 458.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate is sourced from PubChem (CID 70589623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).