5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide

C25H36N2O3S — CID 71124740

IUPAC5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NCC2CN(C(C)c3ccc(OCCCCO)c(C)c3C)C2)s1
InChIInChI=1S/C25H36N2O3S/c1-5-21-8-11-24(31-21)25(29)26-14-20-15-27(16-20)19(4)22-9-10-23(18(3)17(22)2)30-13-7-6-12-28/h8-11,19-20,28H,5-7,12-16H2,1-4H3,(H,26,29)
InChIKeyAEUZIBKQFXCGJG-UHFFFAOYSA-N
MW444.64 g/mol
LogP4.50
Rot. Bonds11

About 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide

5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 71124740) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide
PubChem CID71124740
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NCC2CN(C(C)c3ccc(OCCCCO)c(C)c3C)C2)s1
InChIInChI=1S/C25H36N2O3S/c1-5-21-8-11-24(31-21)25(29)26-14-20-15-27(16-20)19(4)22-9-10-23(18(3)17(22)2)30-13-7-6-12-28/h8-11,19-20,28H,5-7,12-16H2,1-4H3,(H,26,29)
InChIKeyAEUZIBKQFXCGJG-UHFFFAOYSA-N
XLogP4.50
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.50
H-Bond Donors ≤ 52
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 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide (CID 71124740) is 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide is CCc1ccc(C(=O)NCC2CN(C(C)c3ccc(OCCCCO)c(C)c3C)C2)s1.
What is the InChIKey of 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is AEUZIBKQFXCGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-5-21-8-11-24(31-21)25(29)26-14-20-15-27(16-20)19(4)22-9-10-23(18(3)17(22)2)30-13-7-6-12-28/h8-11,19-20,28H,5-7,12-16H2,1-4H3,(H,26,29).
What are the key properties of 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide?
5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 444.64 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 71124740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).