methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate

C22H28N4O3 — CID 109041344

IUPACmethyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-25-13-15-26(16-14-25)18-9-7-17(8-10-18)24-21(27)11-12-23-20-6-4-3-5-19(20)22(28)29-2/h3-10,23H,11-16H2,1-2H3,(H,24,27)
InChIKeyHZAIJQNAVJQOET-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.67
Rot. Bonds7

About methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate

methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate (PubChem CID 109041344) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate
PubChem CID109041344
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-25-13-15-26(16-14-25)18-9-7-17(8-10-18)24-21(27)11-12-23-20-6-4-3-5-19(20)22(28)29-2/h3-10,23H,11-16H2,1-2H3,(H,24,27)
InChIKeyHZAIJQNAVJQOET-UHFFFAOYSA-N
XLogP2.67
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041342
methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 55434513
3-(4-acetamidoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041251
methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
CID 109041389
3-(2-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109039433
N-(2-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109037833
3-(3-methoxyanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109039569
methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
CID 108956300
3-(2,4-dimethylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109035216
methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510
3-(2-ethylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109036225
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate (CID 109041344) is methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate is COC(=O)c1ccccc1NCCC(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
The InChIKey is HZAIJQNAVJQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25-13-15-26(16-14-25)18-9-7-17(8-10-18)24-21(27)11-12-23-20-6-4-3-5-19(20)22(28)29-2/h3-10,23H,11-16H2,1-2H3,(H,24,27).
What are the key properties of methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109041344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).