3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol

C26H32N2O3 — CID 142480160

IUPAC3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol
SMILESC=CO.NCCC(=O)N1CCC(Cc2ccc(C#Cc3ccc(CO)cc3)cc2)CC1
InChIInChI=1S/C24H28N2O2.C2H4O/c25-14-11-24(28)26-15-12-22(13-16-26)17-21-7-3-19(4-8-21)1-2-20-5-9-23(18-27)10-6-20;1-2-3/h3-10,22,27H,11-18,25H2;2-3H,1H2
InChIKeyMXYODUYHUJRDRN-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.40
Rot. Bonds5

About 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol

3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol (PubChem CID 142480160) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol.

Molecular Properties

Compound Name3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol
PubChem CID142480160
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol
SMILESC=CO.NCCC(=O)N1CCC(Cc2ccc(C#Cc3ccc(CO)cc3)cc2)CC1
InChIInChI=1S/C24H28N2O2.C2H4O/c25-14-11-24(28)26-15-12-22(13-16-26)17-21-7-3-19(4-8-21)1-2-20-5-9-23(18-27)10-6-20;1-2-3/h3-10,22,27H,11-18,25H2;2-3H,1H2
InChIKeyMXYODUYHUJRDRN-UHFFFAOYSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol with MolForge

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Related Compounds

2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 135386796
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one
CID 46086884
3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 97201109
3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
2-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 60848653
3-hydroxy-1-[4-[[4-[4-(3-hydroxypropyl)phenyl]phenyl]methyl]piperidin-1-yl]propan-1-one
CID 142479971
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
3-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 119275974
(4S)-4-amino-1-(4-benzylpiperidin-1-yl)-5-phenylpentan-1-one
CID 58723486
4-amino-1-(4-benzylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 120558672

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol?
The IUPAC name of 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol (CID 142480160) is 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol.
What is the SMILES notation for 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol?
The canonical SMILES for 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol is C=CO.NCCC(=O)N1CCC(Cc2ccc(C#Cc3ccc(CO)cc3)cc2)CC1.
What is the InChIKey of 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol?
The InChIKey is MXYODUYHUJRDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2.C2H4O/c25-14-11-24(28)26-15-12-22(13-16-26)17-21-7-3-19(4-8-21)1-2-20-5-9-23(18-27)10-6-20;1-2-3/h3-10,22,27H,11-18,25H2;2-3H,1H2.
What are the key properties of 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol?
3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol has a molecular weight of 420.55 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]propan-1-one;ethenol is sourced from PubChem (CID 142480160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).