(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide

C27H37NO3 — CID 54260913

IUPAC(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
SMILESCCCCC[C@H](CC(=O)Nc1c(C(C)C)cccc1C(C)C)c1cccc2c1OCO2
InChIInChI=1S/C27H37NO3/c1-6-7-8-11-20(23-14-10-15-24-27(23)31-17-30-24)16-25(29)28-26-21(18(2)3)12-9-13-22(26)19(4)5/h9-10,12-15,18-20H,6-8,11,16-17H2,1-5H3,(H,28,29)/t20-/m1/s1
InChIKeyRDLCGPCKSBMVBT-HXUWFJFHSA-N
MW423.60 g/mol
LogP7.35
Rot. Bonds10

About (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide

(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide (PubChem CID 54260913) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
PubChem CID54260913
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
SMILESCCCCC[C@H](CC(=O)Nc1c(C(C)C)cccc1C(C)C)c1cccc2c1OCO2
InChIInChI=1S/C27H37NO3/c1-6-7-8-11-20(23-14-10-15-24-27(23)31-17-30-24)16-25(29)28-26-21(18(2)3)12-9-13-22(26)19(4)5/h9-10,12-15,18-20H,6-8,11,16-17H2,1-5H3,(H,28,29)/t20-/m1/s1
InChIKeyRDLCGPCKSBMVBT-HXUWFJFHSA-N
XLogP7.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 15295098
3-(1,3-benzodioxol-4-yl)octanoic acid
CID 54473866
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide
CID 139684161
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide
CID 139706326
ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
CID 54392650
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide
CID 139706244
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-(1,3-dioxan-2-yl)propyl]phenyl]octanamide
CID 139684209
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide
CID 139706274
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide
CID 67708202
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[(2-ethylimidazol-1-yl)methyl]phenyl]octanamide
CID 139733972
2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
CID 139684216
1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea
CID 54373433

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The IUPAC name of (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide (CID 54260913) is (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide is CCCCC[C@H](CC(=O)Nc1c(C(C)C)cccc1C(C)C)c1cccc2c1OCO2.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The InChIKey is RDLCGPCKSBMVBT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H37NO3/c1-6-7-8-11-20(23-14-10-15-24-27(23)31-17-30-24)16-25(29)28-26-21(18(2)3)12-9-13-22(26)19(4)5/h9-10,12-15,18-20H,6-8,11,16-17H2,1-5H3,(H,28,29)/t20-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide has a molecular weight of 423.60 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide is sourced from PubChem (CID 54260913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).