1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one

C33H37NO — CID 70848957

IUPAC1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
SMILESCCCCc1ccc(C#Cc2ccc(-c3ccc(C(=O)C(C)(C)N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C33H37NO/c1-4-5-9-26-10-12-27(13-11-26)14-15-28-16-18-29(19-17-28)30-20-22-31(23-21-30)32(35)33(2,3)34-24-7-6-8-25-34/h10-13,16-23H,4-9,24-25H2,1-3H3
InChIKeyUVVNBHRSTJOWOS-UHFFFAOYSA-N
MW463.67 g/mol
LogP7.54
Rot. Bonds7

About 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one

1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one (PubChem CID 70848957) has the molecular formula C33H37NO and a molecular weight of 463.67 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
PubChem CID70848957
Molecular FormulaC33H37NO
Molecular Weight463.67 g/mol
Exact Mass463.29
IUPAC Name1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
SMILESCCCCc1ccc(C#Cc2ccc(-c3ccc(C(=O)C(C)(C)N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C33H37NO/c1-4-5-9-26-10-12-27(13-11-26)14-15-28-16-18-29(19-17-28)30-20-22-31(23-21-30)32(35)33(2,3)34-24-7-6-8-25-34/h10-13,16-23H,4-9,24-25H2,1-3H3
InChIKeyUVVNBHRSTJOWOS-UHFFFAOYSA-N
XLogP7.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 22929010
2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one
CID 89279808
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
2-methyl-2-piperidin-1-yl-1-(4-propylphenyl)butan-1-one
CID 79059853
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
4-(4-dodecylphenyl)benzoic acid
CID 3092136
1-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 97356006
4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
CID 20673193
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
CID 174456256

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one (CID 70848957) is 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one is CCCCc1ccc(C#Cc2ccc(-c3ccc(C(=O)C(C)(C)N4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one?
The InChIKey is UVVNBHRSTJOWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO/c1-4-5-9-26-10-12-27(13-11-26)14-15-28-16-18-29(19-17-28)30-20-22-31(23-21-30)32(35)33(2,3)34-24-7-6-8-25-34/h10-13,16-23H,4-9,24-25H2,1-3H3.
What are the key properties of 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one?
1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one has a molecular weight of 463.67 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 70848957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).