methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate

C22H28N4O3 — CID 109041389

IUPACmethyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-25-12-14-26(15-13-25)20-8-6-18(7-9-20)23-11-10-21(27)24-19-5-3-4-17(16-19)22(28)29-2/h3-9,16,23H,10-15H2,1-2H3,(H,24,27)
InChIKeyPHFIAOJXLFHWEP-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.67
Rot. Bonds7

About methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate

methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate (PubChem CID 109041389) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
PubChem CID109041389
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-25-12-14-26(15-13-25)20-8-6-18(7-9-20)23-11-10-21(27)24-19-5-3-4-17(16-19)22(28)29-2/h3-9,16,23H,10-15H2,1-2H3,(H,24,27)
InChIKeyPHFIAOJXLFHWEP-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

N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109040894
methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041431
3-(3-methoxyanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109039569
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109027365
3-(4-acetamidoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041251
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041344
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate
CID 109041391
methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010179

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate (CID 109041389) is methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCNc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate?
The InChIKey is PHFIAOJXLFHWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25-12-14-26(15-13-25)20-8-6-18(7-9-20)23-11-10-21(27)24-19-5-3-4-17(16-19)22(28)29-2/h3-9,16,23H,10-15H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate?
methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]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 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate is sourced from PubChem (CID 109041389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).