3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide

C31H41N3O4 — CID 139734011

IUPAC3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(COCCn2ccnc2)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C31H41N3O4/c1-5-6-7-9-24(25-10-8-11-28-30(25)38-22-37-28)19-29(35)33-27-18-23(12-13-26(27)31(2,3)4)20-36-17-16-34-15-14-32-21-34/h8,10-15,18,21,24H,5-7,9,16-17,19-20,22H2,1-4H3,(H,33,35)
InChIKeyFYCJMDVGHDABNS-UHFFFAOYSA-N
MW519.69 g/mol
LogP6.82
Rot. Bonds13

About 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide (PubChem CID 139734011) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide
PubChem CID139734011
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(COCCn2ccnc2)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C31H41N3O4/c1-5-6-7-9-24(25-10-8-11-28-30(25)38-22-37-28)19-29(35)33-27-18-23(12-13-26(27)31(2,3)4)20-36-17-16-34-15-14-32-21-34/h8,10-15,18,21,24H,5-7,9,16-17,19-20,22H2,1-4H3,(H,33,35)
InChIKeyFYCJMDVGHDABNS-UHFFFAOYSA-N
XLogP6.82
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide (CID 139734011) is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(COCCn2ccnc2)ccc1C(C)(C)C)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide?
The InChIKey is FYCJMDVGHDABNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-5-6-7-9-24(25-10-8-11-28-30(25)38-22-37-28)19-29(35)33-27-18-23(12-13-26(27)31(2,3)4)20-36-17-16-34-15-14-32-21-34/h8,10-15,18,21,24H,5-7,9,16-17,19-20,22H2,1-4H3,(H,33,35).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide?
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide has a molecular weight of 519.69 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide is sourced from PubChem (CID 139734011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).