methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate

C22H27N3O5 — CID 168595587

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NCC(O)CO)c1
InChIInChI=1S/C22H27N3O5/c1-30-22(29)17-7-8-20(19(13-17)23-14-18(27)15-26)24-9-11-25(12-10-24)21(28)16-5-3-2-4-6-16/h2-8,13,18,23,26-27H,9-12,14-15H2,1H3
InChIKeyNNDIEBXACUPSAC-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.20
Rot. Bonds7

About methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate

methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate (PubChem CID 168595587) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
PubChem CID168595587
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NCC(O)CO)c1
InChIInChI=1S/C22H27N3O5/c1-30-22(29)17-7-8-20(19(13-17)23-14-18(27)15-26)24-9-11-25(12-10-24)21(28)16-5-3-2-4-6-16/h2-8,13,18,23,26-27H,9-12,14-15H2,1H3
InChIKeyNNDIEBXACUPSAC-UHFFFAOYSA-N
XLogP1.20
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate
CID 17092179
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 17091869
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 17091853
1-[4-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 168594703
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate
CID 132548762
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 17091850

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate?
The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate (CID 168595587) is methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NCC(O)CO)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate?
The InChIKey is NNDIEBXACUPSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-30-22(29)17-7-8-20(19(13-17)23-14-18(27)15-26)24-9-11-25(12-10-24)21(28)16-5-3-2-4-6-16/h2-8,13,18,23,26-27H,9-12,14-15H2,1H3.
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate has a molecular weight of 413.47 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate is sourced from PubChem (CID 168595587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).