N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide

C33H46N2O2 — CID 11605797

IUPACN-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2cccc(C#CCCO)c2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C33H46N2O2/c1-4-5-6-10-28-14-16-31(17-15-28)33(37)35(32-19-22-34(23-20-32)21-18-27(2)3)26-30-13-9-12-29(25-30)11-7-8-24-36/h9,12-17,25,27,32,36H,4-6,8,10,18-24,26H2,1-3H3
InChIKeyMKWKVMQZJQXYKT-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.31
Rot. Bonds12

About N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide

N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide (PubChem CID 11605797) has the molecular formula C33H46N2O2 and a molecular weight of 502.74 g/mol. Its IUPAC name is N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
PubChem CID11605797
Molecular FormulaC33H46N2O2
Molecular Weight502.74 g/mol
Exact Mass502.36
IUPAC NameN-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2cccc(C#CCCO)c2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C33H46N2O2/c1-4-5-6-10-28-14-16-31(17-15-28)33(37)35(32-19-22-34(23-20-32)21-18-27(2)3)26-30-13-9-12-29(25-30)11-7-8-24-36/h9,12-17,25,27,32,36H,4-6,8,10,18-24,26H2,1-3H3
InChIKeyMKWKVMQZJQXYKT-UHFFFAOYSA-N
XLogP6.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?
The IUPAC name of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide (CID 11605797) is N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide.
What is the SMILES notation for N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?
The canonical SMILES for N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(Cc2cccc(C#CCCO)c2)C2CCN(CCC(C)C)CC2)cc1.
What is the InChIKey of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?
The InChIKey is MKWKVMQZJQXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O2/c1-4-5-6-10-28-14-16-31(17-15-28)33(37)35(32-19-22-34(23-20-32)21-18-27(2)3)26-30-13-9-12-29(25-30)11-7-8-24-36/h9,12-17,25,27,32,36H,4-6,8,10,18-24,26H2,1-3H3.
What are the key properties of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide has a molecular weight of 502.74 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide is sourced from PubChem (CID 11605797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).