methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate

C21H26N4O3 — CID 109010179

IUPACmethyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H26N4O3/c1-24-11-13-25(14-12-24)19-9-7-18(8-10-19)23-20(26)15-22-17-5-3-16(4-6-17)21(27)28-2/h3-10,22H,11-15H2,1-2H3,(H,23,26)
InChIKeyBYRDDEBOGGTQSW-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.28
Rot. Bonds6

About methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate

methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate (PubChem CID 109010179) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
PubChem CID109010179
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H26N4O3/c1-24-11-13-25(14-12-24)19-9-7-18(8-10-19)23-20(26)15-22-17-5-3-16(4-6-17)21(27)28-2/h3-10,22H,11-15H2,1-2H3,(H,23,26)
InChIKeyBYRDDEBOGGTQSW-UHFFFAOYSA-N
XLogP2.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109009137
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-propan-2-ylanilino)acetamide
CID 109007895
2-(4-cyanoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 109010682
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
N-(3-chloro-4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109008673
methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 51110852
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]benzamide
CID 110601103
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010573
methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
CID 109041389

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate (CID 109010179) is methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate?
The InChIKey is BYRDDEBOGGTQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-24-11-13-25(14-12-24)19-9-7-18(8-10-19)23-20(26)15-22-17-5-3-16(4-6-17)21(27)28-2/h3-10,22H,11-15H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate?
methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 109010179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).