N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid

C40H66N2O4S — CID 23299017

IUPACN-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid
SMILESCCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H30N2O2S.C18H36O2/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-10,17H,3,11-16,18H2,1-2H3;2-17H2,1H3,(H,19,20)
InChIKeyALALPWKHMWAREX-UHFFFAOYSA-N
MW671.04 g/mol
LogP10.55
Rot. Bonds24

About N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid

N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid (PubChem CID 23299017) has the molecular formula C40H66N2O4S and a molecular weight of 671.04 g/mol. Its IUPAC name is N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid.

Molecular Properties

Compound NameN-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid
PubChem CID23299017
Molecular FormulaC40H66N2O4S
Molecular Weight671.04 g/mol
Exact Mass670.47
IUPAC NameN-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid
SMILESCCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H30N2O2S.C18H36O2/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-10,17H,3,11-16,18H2,1-2H3;2-17H2,1H3,(H,19,20)
InChIKeyALALPWKHMWAREX-UHFFFAOYSA-N
XLogP10.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.04
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid?
The IUPAC name of N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid (CID 23299017) is N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid.
What is the SMILES notation for N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid?
The canonical SMILES for N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid is CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid?
The InChIKey is ALALPWKHMWAREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S.C18H36O2/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-10,17H,3,11-16,18H2,1-2H3;2-17H2,1H3,(H,19,20).
What are the key properties of N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid?
N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid has a molecular weight of 671.04 g/mol, XLogP of 10.55, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid is sourced from PubChem (CID 23299017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).