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

C28H31N3O4 — CID 70589210

IUPACmethyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(OC)cc1NCC(C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H31N3O4/c1-34-23-13-14-24(28(33)35-2)25(19-23)29-20-26(27(32)21-9-5-3-6-10-21)31-17-15-30(16-18-31)22-11-7-4-8-12-22/h3-14,19,26,29H,15-18,20H2,1-2H3
InChIKeyCXDAZMGVELCRFF-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.97
Rot. Bonds9

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

methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate (PubChem CID 70589210) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
PubChem CID70589210
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Namemethyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(OC)cc1NCC(C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H31N3O4/c1-34-23-13-14-24(28(33)35-2)25(19-23)29-20-26(27(32)21-9-5-3-6-10-21)31-17-15-30(16-18-31)22-11-7-4-8-12-22/h3-14,19,26,29H,15-18,20H2,1-2H3
InChIKeyCXDAZMGVELCRFF-UHFFFAOYSA-N
XLogP3.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
The IUPAC name of methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate (CID 70589210) is methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate.
What is the SMILES notation for methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
The canonical SMILES for methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate is COC(=O)c1ccc(OC)cc1NCC(C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
The InChIKey is CXDAZMGVELCRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-34-23-13-14-24(28(33)35-2)25(19-23)29-20-26(27(32)21-9-5-3-6-10-21)31-17-15-30(16-18-31)22-11-7-4-8-12-22/h3-14,19,26,29H,15-18,20H2,1-2H3.
What are the key properties of methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate?
methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate has a molecular weight of 473.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate is sourced from PubChem (CID 70589210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).