2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one

C23H26N2O2 — CID 135386796

IUPAC2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESNC(CO)C(=O)N1CCC(Cc2ccc(C#Cc3ccccc3)cc2)CC1
InChIInChI=1S/C23H26N2O2/c24-22(17-26)23(27)25-14-12-21(13-15-25)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-11,21-22,26H,12-17,24H2
InChIKeyPIMCGHMQWUAEPG-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.19
Rot. Bonds4

About 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one

2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 135386796) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one
PubChem CID135386796
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESNC(CO)C(=O)N1CCC(Cc2ccc(C#Cc3ccccc3)cc2)CC1
InChIInChI=1S/C23H26N2O2/c24-22(17-26)23(27)25-14-12-21(13-15-25)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-11,21-22,26H,12-17,24H2
InChIKeyPIMCGHMQWUAEPG-UHFFFAOYSA-N
XLogP2.19
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-hydroxy-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479897
(2S)-2-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 70755897
(2R)-2-amino-3-hydroxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one
CID 142480196
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 135387493
3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol
CID 142480160
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
2-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 60848653

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one (CID 135386796) is 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one is NC(CO)C(=O)N1CCC(Cc2ccc(C#Cc3ccccc3)cc2)CC1.
What is the InChIKey of 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is PIMCGHMQWUAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c24-22(17-26)23(27)25-14-12-21(13-15-25)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-11,21-22,26H,12-17,24H2.
What are the key properties of 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 362.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 135386796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).