N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide

C28H40BrNO4 — CID 19348524

IUPACN-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CBr)ccc1C(C)(C)C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H40BrNO4/c1-8-9-10-11-20(21-15-24(32-5)27(34-7)25(16-21)33-6)17-26(31)30-23-14-19(18-29)12-13-22(23)28(2,3)4/h12-16,20H,8-11,17-18H2,1-7H3,(H,30,31)
InChIKeyFDRLHQFPCQKQRZ-UHFFFAOYSA-N
MW534.54 g/mol
LogP7.60
Rot. Bonds12

About N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide

N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide (PubChem CID 19348524) has the molecular formula C28H40BrNO4 and a molecular weight of 534.54 g/mol. Its IUPAC name is N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide.

Molecular Properties

Compound NameN-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
PubChem CID19348524
Molecular FormulaC28H40BrNO4
Molecular Weight534.54 g/mol
Exact Mass533.21
IUPAC NameN-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CBr)ccc1C(C)(C)C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H40BrNO4/c1-8-9-10-11-20(21-15-24(32-5)27(34-7)25(16-21)33-6)17-26(31)30-23-14-19(18-29)12-13-22(23)28(2,3)4/h12-16,20H,8-11,17-18H2,1-7H3,(H,30,31)
InChIKeyFDRLHQFPCQKQRZ-UHFFFAOYSA-N
XLogP7.60
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430
ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate
CID 139706236
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684200
N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706319
4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid
CID 139706416
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-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
CID 19348775
N-[2-tert-butyl-5-(morpholin-4-ylmethyl)phenyl]-3-(2-methoxyphenyl)octanamide
CID 139734028

Frequently Asked Questions

What is the IUPAC name of N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide?
The IUPAC name of N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide (CID 19348524) is N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide.
What is the SMILES notation for N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide?
The canonical SMILES for N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(CBr)ccc1C(C)(C)C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide?
The InChIKey is FDRLHQFPCQKQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BrNO4/c1-8-9-10-11-20(21-15-24(32-5)27(34-7)25(16-21)33-6)17-26(31)30-23-14-19(18-29)12-13-22(23)28(2,3)4/h12-16,20H,8-11,17-18H2,1-7H3,(H,30,31).
What are the key properties of N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide?
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide has a molecular weight of 534.54 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide is sourced from PubChem (CID 19348524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).