1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone

C22H28N2O — CID 56888327

IUPAC1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone
SMILESNCCc1cccc(CN2CCCC(C(=O)Cc3ccccc3)C2)c1
InChIInChI=1S/C22H28N2O/c23-12-11-19-8-4-9-20(14-19)16-24-13-5-10-21(17-24)22(25)15-18-6-2-1-3-7-18/h1-4,6-9,14,21H,5,10-13,15-17,23H2
InChIKeyAIDABWMDVYPEMH-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.21
Rot. Bonds7

About 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone

1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone (PubChem CID 56888327) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone
PubChem CID56888327
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone
SMILESNCCc1cccc(CN2CCCC(C(=O)Cc3ccccc3)C2)c1
InChIInChI=1S/C22H28N2O/c23-12-11-19-8-4-9-20(14-19)16-24-13-5-10-21(17-24)22(25)15-18-6-2-1-3-7-18/h1-4,6-9,14,21H,5,10-13,15-17,23H2
InChIKeyAIDABWMDVYPEMH-UHFFFAOYSA-N
XLogP3.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911
1-[1-(1H-indol-5-ylmethyl)piperidin-3-yl]-2-phenylethanone
CID 56903614
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
1-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 56885682
1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 82135611
1-[1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 56918400
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one
CID 83982657
1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95870310

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone?
The IUPAC name of 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone (CID 56888327) is 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone is NCCc1cccc(CN2CCCC(C(=O)Cc3ccccc3)C2)c1.
What is the InChIKey of 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone?
The InChIKey is AIDABWMDVYPEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c23-12-11-19-8-4-9-20(14-19)16-24-13-5-10-21(17-24)22(25)15-18-6-2-1-3-7-18/h1-4,6-9,14,21H,5,10-13,15-17,23H2.
What are the key properties of 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone?
1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone has a molecular weight of 336.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone is sourced from PubChem (CID 56888327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).