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

C31H41N3O3 — CID 139733972

IUPAC3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(Cn2ccnc2CC)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C31H41N3O3/c1-6-8-9-11-23(24-12-10-13-27-30(24)37-21-36-27)19-29(35)33-26-18-22(14-15-25(26)31(3,4)5)20-34-17-16-32-28(34)7-2/h10,12-18,23H,6-9,11,19-21H2,1-5H3,(H,33,35)
InChIKeyUGVIGPHMHBTLPO-UHFFFAOYSA-N
MW503.69 g/mol
LogP7.21
Rot. Bonds11

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

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide (PubChem CID 139733972) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide
PubChem CID139733972
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(Cn2ccnc2CC)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C31H41N3O3/c1-6-8-9-11-23(24-12-10-13-27-30(24)37-21-36-27)19-29(35)33-26-18-22(14-15-25(26)31(3,4)5)20-34-17-16-32-28(34)7-2/h10,12-18,23H,6-9,11,19-21H2,1-5H3,(H,33,35)
InChIKeyUGVIGPHMHBTLPO-UHFFFAOYSA-N
XLogP7.21
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 57.21
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 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide (CID 139733972) is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(Cn2ccnc2CC)ccc1C(C)(C)C)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide?
The InChIKey is UGVIGPHMHBTLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-6-8-9-11-23(24-12-10-13-27-30(24)37-21-36-27)19-29(35)33-26-18-22(14-15-25(26)31(3,4)5)20-34-17-16-32-28(34)7-2/h10,12-18,23H,6-9,11,19-21H2,1-5H3,(H,33,35).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide?
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide has a molecular weight of 503.69 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide is sourced from PubChem (CID 139733972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).