[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone

C28H28N2O — CID 22266034

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
SMILESCc1ccccc1C#Cc1cccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1
InChIInChI=1S/C28H28N2O/c1-21-6-2-3-9-24(21)13-12-22-7-4-11-27(18-22)28(31)30-16-14-25(15-17-30)26-10-5-8-23(19-26)20-29/h2-11,18-19,25H,14-17,20,29H2,1H3
InChIKeyLXXQYVVOFYOCPR-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.87
Rot. Bonds3

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone (PubChem CID 22266034) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
PubChem CID22266034
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
SMILESCc1ccccc1C#Cc1cccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1
InChIInChI=1S/C28H28N2O/c1-21-6-2-3-9-24(21)13-12-22-7-4-11-27(18-22)28(31)30-16-14-25(15-17-30)26-10-5-8-23(19-26)20-29/h2-11,18-19,25H,14-17,20,29H2,1H3
InChIKeyLXXQYVVOFYOCPR-UHFFFAOYSA-N
XLogP4.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid
CID 10143021
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone
CID 57398684
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride
CID 22266117
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 159822835
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone
CID 22266041
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 23587361
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone (CID 22266034) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone is Cc1ccccc1C#Cc1cccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone?
The InChIKey is LXXQYVVOFYOCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-21-6-2-3-9-24(21)13-12-22-7-4-11-27(18-22)28(31)30-16-14-25(15-17-30)26-10-5-8-23(19-26)20-29/h2-11,18-19,25H,14-17,20,29H2,1H3.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone has a molecular weight of 408.55 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 22266034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).