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

C29H37N3O3 — CID 67708202

IUPAC3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(Cn2ccnc2)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C29H37N3O3/c1-5-6-7-9-22(23-10-8-11-26-28(23)35-20-34-26)17-27(33)31-25-16-21(18-32-15-14-30-19-32)12-13-24(25)29(2,3)4/h8,10-16,19,22H,5-7,9,17-18,20H2,1-4H3,(H,31,33)
InChIKeyUXMGGDDHGHHIQC-UHFFFAOYSA-N
MW475.63 g/mol
LogP6.65
Rot. Bonds10

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

3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide (PubChem CID 67708202) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide
PubChem CID67708202
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(Cn2ccnc2)ccc1C(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C29H37N3O3/c1-5-6-7-9-22(23-10-8-11-26-28(23)35-20-34-26)17-27(33)31-25-16-21(18-32-15-14-30-19-32)12-13-24(25)29(2,3)4/h8,10-16,19,22H,5-7,9,17-18,20H2,1-4H3,(H,31,33)
InChIKeyUXMGGDDHGHHIQC-UHFFFAOYSA-N
XLogP6.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.65
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-(imidazol-1-ylmethyl)phenyl]octanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide (CID 67708202) is 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(Cn2ccnc2)ccc1C(C)(C)C)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide?
The InChIKey is UXMGGDDHGHHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-5-6-7-9-22(23-10-8-11-26-28(23)35-20-34-26)17-27(33)31-25-16-21(18-32-15-14-30-19-32)12-13-24(25)29(2,3)4/h8,10-16,19,22H,5-7,9,17-18,20H2,1-4H3,(H,31,33).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide?
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide has a molecular weight of 475.63 g/mol, XLogP of 6.65, 10 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-(imidazol-1-ylmethyl)phenyl]octanamide is sourced from PubChem (CID 67708202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).