[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride

C28H29ClN2O2 — CID 175234876

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride
SMILESC#Cc1c(C(=O)N2CCC(c3cccc(CN)c3)CC2)cccc1-c1ccc(CO)cc1.Cl
InChIInChI=1S/C28H28N2O2.ClH/c1-2-25-26(23-11-9-20(19-31)10-12-23)7-4-8-27(25)28(32)30-15-13-22(14-16-30)24-6-3-5-21(17-24)18-29;/h1,3-12,17,22,31H,13-16,18-19,29H2;1H
InChIKeyOOIACBOSZFDFKP-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.73
Rot. Bonds5

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

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride (PubChem CID 175234876) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride
PubChem CID175234876
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride
SMILESC#Cc1c(C(=O)N2CCC(c3cccc(CN)c3)CC2)cccc1-c1ccc(CO)cc1.Cl
InChIInChI=1S/C28H28N2O2.ClH/c1-2-25-26(23-11-9-20(19-31)10-12-23)7-4-8-27(25)28(32)30-15-13-22(14-16-30)24-6-3-5-21(17-24)18-29;/h1,3-12,17,22,31H,13-16,18-19,29H2;1H
InChIKeyOOIACBOSZFDFKP-UHFFFAOYSA-N
XLogP4.73
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 23587319
(2-amino-3,5-dichlorophenyl)-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
CID 23587256
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 23587301
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]methanone
CID 69029671
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 70947721
[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-3-yl]boronic acid
CID 90207011
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride (CID 175234876) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride is C#Cc1c(C(=O)N2CCC(c3cccc(CN)c3)CC2)cccc1-c1ccc(CO)cc1.Cl.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride?
The InChIKey is OOIACBOSZFDFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2.ClH/c1-2-25-26(23-11-9-20(19-31)10-12-23)7-4-8-27(25)28(32)30-15-13-22(14-16-30)24-6-3-5-21(17-24)18-29;/h1,3-12,17,22,31H,13-16,18-19,29H2;1H.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride has a molecular weight of 461.01 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-ethynyl-3-[4-(hydroxymethyl)phenyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 175234876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).