4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide

C27H35N3O3 — CID 19348745

IUPAC4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(N)=O)ccc1C(C)(C)C)c1ccc(C#N)cc1OC
InChIInChI=1S/C27H35N3O3/c1-6-7-8-9-19(21-12-10-18(17-28)14-24(21)33-5)16-25(31)30-23-15-20(26(29)32)11-13-22(23)27(2,3)4/h10-15,19H,6-9,16H2,1-5H3,(H2,29,32)(H,30,31)
InChIKeyJOQWZZWRMDFKJF-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.66
Rot. Bonds10

About 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide

4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide (PubChem CID 19348745) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
PubChem CID19348745
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(N)=O)ccc1C(C)(C)C)c1ccc(C#N)cc1OC
InChIInChI=1S/C27H35N3O3/c1-6-7-8-9-19(21-12-10-18(17-28)14-24(21)33-5)16-25(31)30-23-15-20(26(29)32)11-13-22(23)27(2,3)4/h10-15,19H,6-9,16H2,1-5H3,(H2,29,32)(H,30,31)
InChIKeyJOQWZZWRMDFKJF-UHFFFAOYSA-N
XLogP5.66
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.66
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-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
CID 19348476
5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
CID 70284419
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
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-[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-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
CID 139784469
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide?
The IUPAC name of 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide (CID 19348745) is 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide.
What is the SMILES notation for 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide?
The canonical SMILES for 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide is CCCCCC(CC(=O)Nc1cc(C(N)=O)ccc1C(C)(C)C)c1ccc(C#N)cc1OC.
What is the InChIKey of 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide?
The InChIKey is JOQWZZWRMDFKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-6-7-8-9-19(21-12-10-18(17-28)14-24(21)33-5)16-25(31)30-23-15-20(26(29)32)11-13-22(23)27(2,3)4/h10-15,19H,6-9,16H2,1-5H3,(H2,29,32)(H,30,31).
What are the key properties of 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide?
4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide has a molecular weight of 449.60 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide is sourced from PubChem (CID 19348745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).