N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide

C27H37NO4 — CID 19348775

IUPACN-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(C=O)ccc1C(C)(C)C)c1c(OC)cccc1OC
InChIInChI=1S/C27H37NO4/c1-7-8-9-11-20(26-23(31-5)12-10-13-24(26)32-6)17-25(30)28-22-16-19(18-29)14-15-21(22)27(2,3)4/h10,12-16,18,20H,7-9,11,17H2,1-6H3,(H,28,30)
InChIKeyVDRUIKDNJAJMSN-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.51
Rot. Bonds11

About N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide

N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide (PubChem CID 19348775) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
PubChem CID19348775
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC NameN-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(C=O)ccc1C(C)(C)C)c1c(OC)cccc1OC
InChIInChI=1S/C27H37NO4/c1-7-8-9-11-20(26-23(31-5)12-10-13-24(26)32-6)17-25(30)28-22-16-19(18-29)14-15-21(22)27(2,3)4/h10,12-16,18,20H,7-9,11,17H2,1-6H3,(H,28,30)
InChIKeyVDRUIKDNJAJMSN-UHFFFAOYSA-N
XLogP6.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
CID 19348741
N-[[4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 19348650
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430
N-[2-tert-butyl-5-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348761
N-[2-tert-butyl-5-(morpholin-4-ylmethyl)phenyl]-3-(2-methoxyphenyl)octanamide
CID 139734028
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706319
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
CID 139684191
N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706379
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid
CID 70284589

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide?
The IUPAC name of N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide (CID 19348775) is N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide.
What is the SMILES notation for N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide?
The canonical SMILES for N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(C=O)ccc1C(C)(C)C)c1c(OC)cccc1OC.
What is the InChIKey of N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide?
The InChIKey is VDRUIKDNJAJMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-7-8-9-11-20(26-23(31-5)12-10-13-24(26)32-6)17-25(30)28-22-16-19(18-29)14-15-21(22)27(2,3)4/h10,12-16,18,20H,7-9,11,17H2,1-6H3,(H,28,30).
What are the key properties of N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide?
N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide has a molecular weight of 439.60 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide is sourced from PubChem (CID 19348775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).