methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate

C20H23N3O3 — CID 11394069

IUPACmethyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C20H23N3O3/c1-22-10-12-23(13-11-22)18-5-3-4-16(14-18)19(24)21-17-8-6-15(7-9-17)20(25)26-2/h3-9,14H,10-13H2,1-2H3,(H,21,24)
InChIKeyPEFYSARMFNAQMQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.48
Rot. Bonds4

About methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate

methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate (PubChem CID 11394069) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
PubChem CID11394069
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C20H23N3O3/c1-22-10-12-23(13-11-22)18-5-3-4-16(14-18)19(24)21-17-8-6-15(7-9-17)20(25)26-2/h3-9,14H,10-13H2,1-2H3,(H,21,24)
InChIKeyPEFYSARMFNAQMQ-UHFFFAOYSA-N
XLogP2.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 86873608
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
CID 17175247
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(4-methylpiperazin-1-yl)benzamide
CID 71260532
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155
methyl 4-[(3-hydroxybenzoyl)amino]benzoate
CID 43404225
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate (CID 11394069) is methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cccc(N3CCN(C)CC3)c2)cc1.
What is the InChIKey of methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate?
The InChIKey is PEFYSARMFNAQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22-10-12-23(13-11-22)18-5-3-4-16(14-18)19(24)21-17-8-6-15(7-9-17)20(25)26-2/h3-9,14H,10-13H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate?
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate has a molecular weight of 353.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 11394069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).