N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide

C36H64N2O2 — CID 19381478

IUPACN-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)C1CCC(c2ccc(CNCCCCO)cc2)CC1
InChIInChI=1S/C36H64N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(40)38(2)35-27-25-34(26-28-35)33-23-21-32(22-24-33)31-37-29-18-19-30-39/h21-24,34-35,37,39H,3-20,25-31H2,1-2H3
InChIKeyHJISJNIQMVZQDW-UHFFFAOYSA-N
MW556.92 g/mol
LogP9.29
Rot. Bonds24

About N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide

N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide (PubChem CID 19381478) has the molecular formula C36H64N2O2 and a molecular weight of 556.92 g/mol. Its IUPAC name is N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide.

Molecular Properties

Compound NameN-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide
PubChem CID19381478
Molecular FormulaC36H64N2O2
Molecular Weight556.92 g/mol
Exact Mass556.50
IUPAC NameN-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)C1CCC(c2ccc(CNCCCCO)cc2)CC1
InChIInChI=1S/C36H64N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(40)38(2)35-27-25-34(26-28-35)33-23-21-32(22-24-33)31-37-29-18-19-30-39/h21-24,34-35,37,39H,3-20,25-31H2,1-2H3
InChIKeyHJISJNIQMVZQDW-UHFFFAOYSA-N
XLogP9.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide?
The IUPAC name of N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide (CID 19381478) is N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide.
What is the SMILES notation for N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide?
The canonical SMILES for N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide is CCCCCCCCCCCCCCCCCC(=O)N(C)C1CCC(c2ccc(CNCCCCO)cc2)CC1.
What is the InChIKey of N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide?
The InChIKey is HJISJNIQMVZQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(40)38(2)35-27-25-34(26-28-35)33-23-21-32(22-24-33)31-37-29-18-19-30-39/h21-24,34-35,37,39H,3-20,25-31H2,1-2H3.
What are the key properties of N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide?
N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide has a molecular weight of 556.92 g/mol, XLogP of 9.29, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide is sourced from PubChem (CID 19381478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).