methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate

C22H27N3O3 — CID 109041517

IUPACmethyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H27N3O3/c1-28-22(27)17-5-7-18(8-6-17)23-14-13-21(26)24-19-9-11-20(12-10-19)25-15-3-2-4-16-25/h5-12,23H,2-4,13-16H2,1H3,(H,24,26)
InChIKeyWHPJQJMHHQLPAL-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.90
Rot. Bonds7

About methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate

methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate (PubChem CID 109041517) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
PubChem CID109041517
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H27N3O3/c1-28-22(27)17-5-7-18(8-6-17)23-14-13-21(26)24-19-9-11-20(12-10-19)25-15-3-2-4-16-25/h5-12,23H,2-4,13-16H2,1H3,(H,24,26)
InChIKeyWHPJQJMHHQLPAL-UHFFFAOYSA-N
XLogP3.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.90
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 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751
methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate
CID 110650646
methyl 4-[[2-(4-piperidin-1-ylphenyl)acetyl]amino]benzoate
CID 110409606
N-phenyl-3-(4-piperidin-1-ylanilino)propanamide
CID 109033849
3-(4-piperidin-1-ylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109040218
N-phenyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109033848
N-(4-fluorophenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109037669
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate (CID 109041517) is methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate is COC(=O)c1ccc(NCCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate?
The InChIKey is WHPJQJMHHQLPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-28-22(27)17-5-7-18(8-6-17)23-14-13-21(26)24-19-9-11-20(12-10-19)25-15-3-2-4-16-25/h5-12,23H,2-4,13-16H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate?
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate is sourced from PubChem (CID 109041517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).