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

C23H29N3O3 — CID 109041431

IUPACmethyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C23H29N3O3/c1-17-11-14-26(15-12-17)21-8-6-19(7-9-21)25-22(27)10-13-24-20-5-3-4-18(16-20)23(28)29-2/h3-9,16-17,24H,10-15H2,1-2H3,(H,25,27)
InChIKeyLJMYYMYUNDEZJB-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.15
Rot. Bonds7

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

methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate (PubChem CID 109041431) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
PubChem CID109041431
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C23H29N3O3/c1-17-11-14-26(15-12-17)21-8-6-19(7-9-21)25-22(27)10-13-24-20-5-3-4-18(16-20)23(28)29-2/h3-9,16-17,24H,10-15H2,1-2H3,(H,25,27)
InChIKeyLJMYYMYUNDEZJB-UHFFFAOYSA-N
XLogP4.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
CID 109041389
N-(4-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 109039631
methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041342
methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 51110852
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 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463
3-(3-methoxyanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109039569
N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109040894
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109027365

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate (CID 109041431) is methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate is COC(=O)c1cccc(NCCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1.
What is the InChIKey of methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
The InChIKey is LJMYYMYUNDEZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-11-14-26(15-12-17)21-8-6-19(7-9-21)25-22(27)10-13-24-20-5-3-4-18(16-20)23(28)29-2/h3-9,16-17,24H,10-15H2,1-2H3,(H,25,27).
What are the key properties of methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate?
methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate has a molecular weight of 395.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109041431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).