1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one

C22H26N2O — CID 74066906

IUPAC1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one
SMILESNCc1cccc(C2CCN(C(=O)CC=Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O/c23-17-19-9-4-10-21(16-19)20-12-14-24(15-13-20)22(25)11-5-8-18-6-2-1-3-7-18/h1-10,16,20H,11-15,17,23H2
InChIKeyISBVEEJZNVTUTD-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.95
Rot. Bonds5

About 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one

1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one (PubChem CID 74066906) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one
PubChem CID74066906
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one
SMILESNCc1cccc(C2CCN(C(=O)CC=Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O/c23-17-19-9-4-10-21(16-19)20-12-14-24(15-13-20)22(25)11-5-8-18-6-2-1-3-7-18/h1-10,16,20H,11-15,17,23H2
InChIKeyISBVEEJZNVTUTD-UHFFFAOYSA-N
XLogP3.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-5-phenylpentan-1-one
CID 23587223
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 23587168
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
CID 67115113
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-hydroxybenzamide
CID 67115123

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one?
The IUPAC name of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one (CID 74066906) is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one.
What is the SMILES notation for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one?
The canonical SMILES for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one is NCc1cccc(C2CCN(C(=O)CC=Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one?
The InChIKey is ISBVEEJZNVTUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c23-17-19-9-4-10-21(16-19)20-12-14-24(15-13-20)22(25)11-5-8-18-6-2-1-3-7-18/h1-10,16,20H,11-15,17,23H2.
What are the key properties of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one?
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one is sourced from PubChem (CID 74066906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).