[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate

C23H27N3O4 — CID 7949863

IUPAC[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H27N3O4/c1-16(30-23(29)18-6-8-19(9-7-18)24-17(2)27)22(28)25-20-10-12-21(13-11-20)26-14-4-3-5-15-26/h6-13,16H,3-5,14-15H2,1-2H3,(H,24,27)(H,25,28)/t16-/m1/s1
InChIKeyRNUBYZZQZAZPRV-MRXNPFEDSA-N
MW409.49 g/mol
LogP3.82
Rot. Bonds6

About [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate (PubChem CID 7949863) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
PubChem CID7949863
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H27N3O4/c1-16(30-23(29)18-6-8-19(9-7-18)24-17(2)27)22(28)25-20-10-12-21(13-11-20)26-14-4-3-5-15-26/h6-13,16H,3-5,14-15H2,1-2H3,(H,24,27)(H,25,28)/t16-/m1/s1
InChIKeyRNUBYZZQZAZPRV-MRXNPFEDSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.82
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

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7149793
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 8528312
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017618
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 6-methoxypyridine-3-carboxylate
CID 71899204
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate
CID 7990377
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274885
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-methylfuran-3-carboxylate
CID 8968505
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950100
2-(4-acetamidoanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 134062601
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate?
The IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate (CID 7949863) is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate?
The InChIKey is RNUBYZZQZAZPRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(30-23(29)18-6-8-19(9-7-18)24-17(2)27)22(28)25-20-10-12-21(13-11-20)26-14-4-3-5-15-26/h6-13,16H,3-5,14-15H2,1-2H3,(H,24,27)(H,25,28)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate?
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate has a molecular weight of 409.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate is sourced from PubChem (CID 7949863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).