N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

C24H31NO5 — CID 121112444

IUPACN-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)NCC(OCCO)c3ccc(C)cc3)CCOCC2)cc1
InChIInChI=1S/C24H31NO5/c1-18-3-5-19(6-4-18)22(30-16-13-26)17-25-23(27)24(11-14-29-15-12-24)20-7-9-21(28-2)10-8-20/h3-10,22,26H,11-17H2,1-2H3,(H,25,27)
InChIKeyUFTIOHZVZVWENS-UHFFFAOYSA-N
MW413.51 g/mol
LogP2.92
Rot. Bonds9

About N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (PubChem CID 121112444) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
PubChem CID121112444
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC NameN-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)NCC(OCCO)c3ccc(C)cc3)CCOCC2)cc1
InChIInChI=1S/C24H31NO5/c1-18-3-5-19(6-4-18)22(30-16-13-26)17-25-23(27)24(11-14-29-15-12-24)20-7-9-21(28-2)10-8-20/h3-10,22,26H,11-17H2,1-2H3,(H,25,27)
InChIKeyUFTIOHZVZVWENS-UHFFFAOYSA-N
XLogP2.92
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (CID 121112444) is N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is COc1ccc(C2(C(=O)NCC(OCCO)c3ccc(C)cc3)CCOCC2)cc1.
What is the InChIKey of N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The InChIKey is UFTIOHZVZVWENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-18-3-5-19(6-4-18)22(30-16-13-26)17-25-23(27)24(11-14-29-15-12-24)20-7-9-21(28-2)10-8-20/h3-10,22,26H,11-17H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 121112444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).