3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide

C27H37BrN2O4 — CID 19348476

IUPAC3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(N)=O)ccc1C(C)(C)C)c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C27H37BrN2O4/c1-7-8-9-10-17(19-15-21(28)24(34-6)16-23(19)33-5)14-25(31)30-22-13-18(26(29)32)11-12-20(22)27(2,3)4/h11-13,15-17H,7-10,14H2,1-6H3,(H2,29,32)(H,30,31)
InChIKeyJJYFPGWCFYGGBG-UHFFFAOYSA-N
MW533.51 g/mol
LogP6.56
Rot. Bonds11

About 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide

3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide (PubChem CID 19348476) has the molecular formula C27H37BrN2O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide.

Molecular Properties

Compound Name3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
PubChem CID19348476
Molecular FormulaC27H37BrN2O4
Molecular Weight533.51 g/mol
Exact Mass532.19
IUPAC Name3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(N)=O)ccc1C(C)(C)C)c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C27H37BrN2O4/c1-7-8-9-10-17(19-15-21(28)24(34-6)16-23(19)33-5)14-25(31)30-22-13-18(26(29)32)11-12-20(22)27(2,3)4/h11-13,15-17H,7-10,14H2,1-6H3,(H2,29,32)(H,30,31)
InChIKeyJJYFPGWCFYGGBG-UHFFFAOYSA-N
XLogP6.56
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.56
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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Related Compounds

4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
CID 70284419
4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
CID 19348745
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
CID 139799216
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid
CID 19348654
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
N-[[4-tert-butyl-3-[3-(2,4,5-trimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 70284190

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide?
The IUPAC name of 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide (CID 19348476) is 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide.
What is the SMILES notation for 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide?
The canonical SMILES for 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide is CCCCCC(CC(=O)Nc1cc(C(N)=O)ccc1C(C)(C)C)c1cc(Br)c(OC)cc1OC.
What is the InChIKey of 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide?
The InChIKey is JJYFPGWCFYGGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN2O4/c1-7-8-9-10-17(19-15-21(28)24(34-6)16-23(19)33-5)14-25(31)30-22-13-18(26(29)32)11-12-20(22)27(2,3)4/h11-13,15-17H,7-10,14H2,1-6H3,(H2,29,32)(H,30,31).
What are the key properties of 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide?
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide has a molecular weight of 533.51 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide is sourced from PubChem (CID 19348476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).