2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide

C29H42N2O4 — CID 22437691

IUPAC2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide
SMILESCCCCCC(c1cccc(OC)c1OC)C(C(=O)Nc1cccc(CC(=O)NC)c1)C(C)(C)C
InChIInChI=1S/C29H42N2O4/c1-8-9-10-15-22(23-16-12-17-24(34-6)27(23)35-7)26(29(2,3)4)28(33)31-21-14-11-13-20(18-21)19-25(32)30-5/h11-14,16-18,22,26H,8-10,15,19H2,1-7H3,(H,30,32)(H,31,33)
InChIKeyAQSNJGDHRFRKOS-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.96
Rot. Bonds12

About 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide

2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide (PubChem CID 22437691) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide.

Molecular Properties

Compound Name2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide
PubChem CID22437691
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide
SMILESCCCCCC(c1cccc(OC)c1OC)C(C(=O)Nc1cccc(CC(=O)NC)c1)C(C)(C)C
InChIInChI=1S/C29H42N2O4/c1-8-9-10-15-22(23-16-12-17-24(34-6)27(23)35-7)26(29(2,3)4)28(33)31-21-14-11-13-20(18-21)19-25(32)30-5/h11-14,16-18,22,26H,8-10,15,19H2,1-7H3,(H,30,32)(H,31,33)
InChIKeyAQSNJGDHRFRKOS-UHFFFAOYSA-N
XLogP5.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide?
The IUPAC name of 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide (CID 22437691) is 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide.
What is the SMILES notation for 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide?
The canonical SMILES for 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide is CCCCCC(c1cccc(OC)c1OC)C(C(=O)Nc1cccc(CC(=O)NC)c1)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide?
The InChIKey is AQSNJGDHRFRKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-8-9-10-15-22(23-16-12-17-24(34-6)27(23)35-7)26(29(2,3)4)28(33)31-21-14-11-13-20(18-21)19-25(32)30-5/h11-14,16-18,22,26H,8-10,15,19H2,1-7H3,(H,30,32)(H,31,33).
What are the key properties of 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide?
2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide has a molecular weight of 482.67 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(2,3-dimethoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]octanamide is sourced from PubChem (CID 22437691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).