N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide

C25H30N2O3 — CID 91303616

IUPACN-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(C(=O)CC2=NC(C)(C)c3ccc(OC)cc32)cc1
InChIInChI=1S/C25H30N2O3/c1-5-6-7-8-24(29)26-18-11-9-17(10-12-18)23(28)16-22-20-15-19(30-4)13-14-21(20)25(2,3)27-22/h9-15H,5-8,16H2,1-4H3,(H,26,29)
InChIKeyCTWWKYZIBFNROH-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.52
Rot. Bonds9

About N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide

N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide (PubChem CID 91303616) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide
PubChem CID91303616
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(C(=O)CC2=NC(C)(C)c3ccc(OC)cc32)cc1
InChIInChI=1S/C25H30N2O3/c1-5-6-7-8-24(29)26-18-11-9-17(10-12-18)23(28)16-22-20-15-19(30-4)13-14-21(20)25(2,3)27-22/h9-15H,5-8,16H2,1-4H3,(H,26,29)
InChIKeyCTWWKYZIBFNROH-UHFFFAOYSA-N
XLogP5.52
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid
CID 91200729
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
2-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91600016
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide?
The IUPAC name of N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide (CID 91303616) is N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide.
What is the SMILES notation for N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide?
The canonical SMILES for N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(C(=O)CC2=NC(C)(C)c3ccc(OC)cc32)cc1.
What is the InChIKey of N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide?
The InChIKey is CTWWKYZIBFNROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-6-7-8-24(29)26-18-11-9-17(10-12-18)23(28)16-22-20-15-19(30-4)13-14-21(20)25(2,3)27-22/h9-15H,5-8,16H2,1-4H3,(H,26,29).
What are the key properties of N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide?
N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide has a molecular weight of 406.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide is sourced from PubChem (CID 91303616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).