[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate

C21H25N3O3 — CID 23744527

IUPAC[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OCC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O3/c22-18-8-4-7-17(13-18)21(26)27-15-20(25)23-19-9-11-24(12-10-19)14-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15,22H2,(H,23,25)
InChIKeyTULWOPAZEDQVPE-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.21
Rot. Bonds6

About [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate

[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate (PubChem CID 23744527) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate.

Molecular Properties

Compound Name[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate
PubChem CID23744527
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OCC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O3/c22-18-8-4-7-17(13-18)21(26)27-15-20(25)23-19-9-11-24(12-10-19)14-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15,22H2,(H,23,25)
InChIKeyTULWOPAZEDQVPE-UHFFFAOYSA-N
XLogP2.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 16611260
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
CID 23887792
3-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]benzamide
CID 119883504
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
N-(1-benzylpiperidin-4-yl)-2-[[(2R)-oxolan-2-yl]methoxy]acetamide
CID 164638299
3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide;dihydrochloride
CID 119857402

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate?
The IUPAC name of [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate (CID 23744527) is [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate.
What is the SMILES notation for [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate?
The canonical SMILES for [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate is Nc1cccc(C(=O)OCC(=O)NC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate?
The InChIKey is TULWOPAZEDQVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c22-18-8-4-7-17(13-18)21(26)27-15-20(25)23-19-9-11-24(12-10-19)14-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15,22H2,(H,23,25).
What are the key properties of [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate?
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate has a molecular weight of 367.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate is sourced from PubChem (CID 23744527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).