N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide

C25H37N3O4Si — CID 11554630

IUPACN-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=O)C[C@@H](CCCCCO[Si](C)(C)C(C)(C)C)C(C#N)C#N
InChIInChI=1S/C25H37N3O4Si/c1-25(2,3)33(5,6)32-15-11-7-8-12-19(20(17-26)18-27)16-23(29)28-24(30)21-13-9-10-14-22(21)31-4/h9-10,13-14,19-20H,7-8,11-12,15-16H2,1-6H3,(H,28,29,30)/t19-/m1/s1
InChIKeyNXCSUWYZDIKTBN-LJQANCHMSA-N
MW471.67 g/mol
LogP5.20
Rot. Bonds12

About N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide

N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide (PubChem CID 11554630) has the molecular formula C25H37N3O4Si and a molecular weight of 471.67 g/mol. Its IUPAC name is N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide
PubChem CID11554630
Molecular FormulaC25H37N3O4Si
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC NameN-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=O)C[C@@H](CCCCCO[Si](C)(C)C(C)(C)C)C(C#N)C#N
InChIInChI=1S/C25H37N3O4Si/c1-25(2,3)33(5,6)32-15-11-7-8-12-19(20(17-26)18-27)16-23(29)28-24(30)21-13-9-10-14-22(21)31-4/h9-10,13-14,19-20H,7-8,11-12,15-16H2,1-6H3,(H,28,29,30)/t19-/m1/s1
InChIKeyNXCSUWYZDIKTBN-LJQANCHMSA-N
XLogP5.20
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Ethoxybenzoyl)ethanimidato
CID 211525
N-Dodecyl-2-methoxybenzamide
CID 4346189
N-(4-cyanooxan-4-yl)-2-methoxy-5-methylbenzamide
CID 75433443
(3r)-N-[4,4-dicyano-3-(4-fluorophenyl)butyryl]-2-methoxybenzamide
CID 129860926
N-(4-ethylbenzoyl)-2-methoxy-benzamide
CID 71594640
2-Methoxy-N-octadecylbenzamide
CID 23297443
2-methoxy-N-tetradecylbenzamide
CID 85567742
(e)-2-methoxy-N-3-phenylacryloylbenzamide
CID 11558225
N-[(E)-8-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]-2-methoxybenzamide
CID 11625600
(3r)-N-(4,4-dicyano-3-phenylbutyryl)-2-methoxybenzamide
CID 101514350
methyl (3R)-2-cyano-5-[(2-methoxybenzoyl)amino]-5-oxo-3-phenylpentanoate
CID 102255340
methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate
CID 102255343

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide?
The IUPAC name of N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide (CID 11554630) is N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide?
The canonical SMILES for N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=O)C[C@@H](CCCCCO[Si](C)(C)C(C)(C)C)C(C#N)C#N.
What is the InChIKey of N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide?
The InChIKey is NXCSUWYZDIKTBN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H37N3O4Si/c1-25(2,3)33(5,6)32-15-11-7-8-12-19(20(17-26)18-27)16-23(29)28-24(30)21-13-9-10-14-22(21)31-4/h9-10,13-14,19-20H,7-8,11-12,15-16H2,1-6H3,(H,28,29,30)/t19-/m1/s1.
What are the key properties of N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide?
N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide has a molecular weight of 471.67 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide is sourced from PubChem (CID 11554630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).