N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide

C23H27N5O4Si — CID 140703850

IUPACN-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide
SMILES[C-]#[N+]c1ccc(NC(=O)CCc2nc3ccc([N+](=O)[O-])cc3n2COCC[Si](C)(C)C)cc1
InChIInChI=1S/C23H27N5O4Si/c1-24-17-5-7-18(8-6-17)25-23(29)12-11-22-26-20-10-9-19(28(30)31)15-21(20)27(22)16-32-13-14-33(2,3)4/h5-10,15H,11-14,16H2,2-4H3,(H,25,29)
InChIKeyJWXJMSGPSVUNHI-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.38
Rot. Bonds10

About N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide

N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide (PubChem CID 140703850) has the molecular formula C23H27N5O4Si and a molecular weight of 465.59 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide
PubChem CID140703850
Molecular FormulaC23H27N5O4Si
Molecular Weight465.59 g/mol
Exact Mass465.18
IUPAC NameN-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide
SMILES[C-]#[N+]c1ccc(NC(=O)CCc2nc3ccc([N+](=O)[O-])cc3n2COCC[Si](C)(C)C)cc1
InChIInChI=1S/C23H27N5O4Si/c1-24-17-5-7-18(8-6-17)25-23(29)12-11-22-26-20-10-9-19(28(30)31)15-21(20)27(22)16-32-13-14-33(2,3)4/h5-10,15H,11-14,16H2,2-4H3,(H,25,29)
InChIKeyJWXJMSGPSVUNHI-UHFFFAOYSA-N
XLogP5.38
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[(5-nitroindazol-2-yl)methoxy]ethyl]silane
CID 11637903
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide
CID 11567570
N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide
CID 164539092
2-hydrazinyl-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156800678
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide
CID 24638603
2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
CID 160667224
2-[(Z)-[[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7311322
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
trimethyl-[2-[(10-nitro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-yl)methoxy]ethyl]silane
CID 71497092
2-[(1-methoxy-3-methyl-6-nitrocarbazol-9-yl)methoxy]ethyl-trimethylsilane
CID 11326637
2-(2-methylbenzimidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 7755868

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide?
The IUPAC name of N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide (CID 140703850) is N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide.
What is the SMILES notation for N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide?
The canonical SMILES for N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide is [C-]#[N+]c1ccc(NC(=O)CCc2nc3ccc([N+](=O)[O-])cc3n2COCC[Si](C)(C)C)cc1.
What is the InChIKey of N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide?
The InChIKey is JWXJMSGPSVUNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4Si/c1-24-17-5-7-18(8-6-17)25-23(29)12-11-22-26-20-10-9-19(28(30)31)15-21(20)27(22)16-32-13-14-33(2,3)4/h5-10,15H,11-14,16H2,2-4H3,(H,25,29).
What are the key properties of N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide?
N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide has a molecular weight of 465.59 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide is sourced from PubChem (CID 140703850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).