[4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate

C22H27N3O3 — CID 129115997

IUPAC[4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate
SMILESNCC1(COC(=O)c2ccccc2)CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c23-16-22(17-28-21(27)18-7-3-1-4-8-18)11-13-25(14-12-22)15-20(26)24-19-9-5-2-6-10-19/h1-10H,11-17,23H2,(H,24,26)
InChIKeyOHDHZWCGXUKAOW-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.52
Rot. Bonds7

About [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate

[4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate (PubChem CID 129115997) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate.

Molecular Properties

Compound Name[4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate
PubChem CID129115997
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate
SMILESNCC1(COC(=O)c2ccccc2)CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c23-16-22(17-28-21(27)18-7-3-1-4-8-18)11-13-25(14-12-22)15-20(26)24-19-9-5-2-6-10-19/h1-10H,11-17,23H2,(H,24,26)
InChIKeyOHDHZWCGXUKAOW-UHFFFAOYSA-N
XLogP2.52
TPSA84.66 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 ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[4-(aminomethyl)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]methyl]benzoate
CID 69399168
ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
CID 171701426
N-(4-benzoylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetamide
CID 22448043
2-(4-hydroxypiperidin-1-yl)-N-phenylacetamide
CID 39902294
2-[13-(2-anilino-2-oxoethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-N-phenylacetamide
CID 649229
3-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 43397416
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
2-(4-cyanopiperidin-1-yl)-N-phenylacetamide
CID 48940732
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151
2-[4-(4-oxo-4-phenylbutanoyl)piperazin-1-yl]-N-phenylacetamide
CID 34435067
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
N-(4-benzoylphenyl)-2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]acetamide
CID 22448009

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate?
The IUPAC name of [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate (CID 129115997) is [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate.
What is the SMILES notation for [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate?
The canonical SMILES for [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate is NCC1(COC(=O)c2ccccc2)CCN(CC(=O)Nc2ccccc2)CC1.
What is the InChIKey of [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate?
The InChIKey is OHDHZWCGXUKAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c23-16-22(17-28-21(27)18-7-3-1-4-8-18)11-13-25(14-12-22)15-20(26)24-19-9-5-2-6-10-19/h1-10H,11-17,23H2,(H,24,26).
What are the key properties of [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate?
[4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate has a molecular weight of 381.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl benzoate is sourced from PubChem (CID 129115997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).