N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide

C22H27N3O2 — CID 108506987

IUPACN-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
SMILESNCc1cccc(CNC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O2/c23-15-19-7-4-8-20(14-19)16-24-21(26)22(27)25-11-9-18(10-12-25)13-17-5-2-1-3-6-17/h1-8,14,18H,9-13,15-16,23H2,(H,24,26)
InChIKeyQLHFXTUVGAPHRS-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.24
Rot. Bonds5

About N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide

N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide (PubChem CID 108506987) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
PubChem CID108506987
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
SMILESNCc1cccc(CNC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O2/c23-15-19-7-4-8-20(14-19)16-24-21(26)22(27)25-11-9-18(10-12-25)13-17-5-2-1-3-6-17/h1-8,14,18H,9-13,15-16,23H2,(H,24,26)
InChIKeyQLHFXTUVGAPHRS-UHFFFAOYSA-N
XLogP2.24
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
CID 108506967
N-[[3-(aminomethyl)phenyl]methyl]-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108518907
N-[4-(benzylamino)phenyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 69100099
N-[[3-(aminomethyl)phenyl]methyl]-N'-(1-benzylpiperidin-4-yl)oxamide
CID 108519062
N-(4-anilinophenyl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 108507023
2-(4-benzylpiperidin-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902552
2-(4-benzylpiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506198
2-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 60848653
2-(4-benzylpiperidin-1-yl)-N-(2,5-dichlorophenyl)-2-oxoacetamide
CID 108500909
N-[[3-(aminomethyl)phenyl]methyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108519066
2-(4-benzylpiperidin-1-yl)-N-(1-hydroxybutan-2-yl)-2-oxoacetamide
CID 108507028
2-(4-benzylpiperidin-1-yl)-N-(4-tert-butylphenyl)-2-oxoacetamide
CID 108507060

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide (CID 108506987) is N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide is NCc1cccc(CNC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide?
The InChIKey is QLHFXTUVGAPHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c23-15-19-7-4-8-20(14-19)16-24-21(26)22(27)25-11-9-18(10-12-25)13-17-5-2-1-3-6-17/h1-8,14,18H,9-13,15-16,23H2,(H,24,26).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide?
N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide has a molecular weight of 365.48 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 108506987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).