N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide

C31H47NO5 — CID 139706230

IUPACN-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(C(C)O)ccc1C(C)(C)C)c1cccc(COCOCCOC)c1
InChIInChI=1S/C31H47NO5/c1-7-8-9-12-27(26-13-10-11-24(18-26)21-37-22-36-17-16-35-6)20-30(34)32-29-19-25(23(2)33)14-15-28(29)31(3,4)5/h10-11,13-15,18-19,23,27,33H,7-9,12,16-17,20-22H2,1-6H3,(H,32,34)
InChIKeyUOPMWPAMDDMPSD-UHFFFAOYSA-N
MW513.72 g/mol
LogP6.87
Rot. Bonds16

About N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide

N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide (PubChem CID 139706230) has the molecular formula C31H47NO5 and a molecular weight of 513.72 g/mol. Its IUPAC name is N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide
PubChem CID139706230
Molecular FormulaC31H47NO5
Molecular Weight513.72 g/mol
Exact Mass513.35
IUPAC NameN-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(C(C)O)ccc1C(C)(C)C)c1cccc(COCOCCOC)c1
InChIInChI=1S/C31H47NO5/c1-7-8-9-12-27(26-13-10-11-24(18-26)21-37-22-36-17-16-35-6)20-30(34)32-29-19-25(23(2)33)14-15-28(29)31(3,4)5/h10-11,13-15,18-19,23,27,33H,7-9,12,16-17,20-22H2,1-6H3,(H,32,34)
InChIKeyUOPMWPAMDDMPSD-UHFFFAOYSA-N
XLogP6.87
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706379
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate
CID 139706236
N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
CID 19348775
N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706319
4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
CID 19348741
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-imidazol-1-ylethoxymethyl)phenyl]octanamide
CID 139734011
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
CID 70284419
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
CID 139799216
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide?
The IUPAC name of N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide (CID 139706230) is N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide?
The canonical SMILES for N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(C(C)O)ccc1C(C)(C)C)c1cccc(COCOCCOC)c1.
What is the InChIKey of N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide?
The InChIKey is UOPMWPAMDDMPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO5/c1-7-8-9-12-27(26-13-10-11-24(18-26)21-37-22-36-17-16-35-6)20-30(34)32-29-19-25(23(2)33)14-15-28(29)31(3,4)5/h10-11,13-15,18-19,23,27,33H,7-9,12,16-17,20-22H2,1-6H3,(H,32,34).
What are the key properties of N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide?
N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide has a molecular weight of 513.72 g/mol, XLogP of 6.87, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide is sourced from PubChem (CID 139706230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).