N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide

C29H32Cl2N4O3Si — CID 59140467

IUPACN-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide
SMILES[C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H32Cl2N4O3Si/c1-29(2,3)39(5,6)38-18-17-35(32-4)24-14-12-23(13-15-24)33-28(37)25-16-11-22(31)19-26(25)34-27(36)20-7-9-21(30)10-8-20/h7-16,19H,17-18H2,1-3,5-6H3,(H,33,37)(H,34,36)
InChIKeyKAVWZPLHIKWUMS-UHFFFAOYSA-N
MW583.59 g/mol
LogP8.16
Rot. Bonds9

About N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide

N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide (PubChem CID 59140467) has the molecular formula C29H32Cl2N4O3Si and a molecular weight of 583.59 g/mol. Its IUPAC name is N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide
PubChem CID59140467
Molecular FormulaC29H32Cl2N4O3Si
Molecular Weight583.59 g/mol
Exact Mass582.16
IUPAC NameN-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide
SMILES[C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H32Cl2N4O3Si/c1-29(2,3)39(5,6)38-18-17-35(32-4)24-14-12-23(13-15-24)33-28(37)25-16-11-22(31)19-26(25)34-27(36)20-7-9-21(30)10-8-20/h7-16,19H,17-18H2,1-3,5-6H3,(H,33,37)(H,34,36)
InChIKeyKAVWZPLHIKWUMS-UHFFFAOYSA-N
XLogP8.16
TPSA75.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyridine-4-carboxamide
CID 59140533
N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]carbamoyl]-5-chlorophenyl]-5-chlorothiophene-2-carboxamide
CID 59140512
N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide
CID 59140540
N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide
CID 86637731
4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide
CID 69228643
4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 804402
4-chloro-2-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 24662064
4-chloro-2-[(4-fluorobenzoyl)amino]-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 24669131
N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]carbamoyl]phenyl]-5-chlorothiophene-2-carboxamide
CID 59140524
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55807567
N-(4-chlorophenyl)-4-(methylamino)benzamide
CID 62166017
N-(3-acetylphenyl)-4-chloro-2-[(4-fluorobenzoyl)amino]benzamide
CID 9095798

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide?
The IUPAC name of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide (CID 59140467) is N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide?
The canonical SMILES for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide is [C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide?
The InChIKey is KAVWZPLHIKWUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3Si/c1-29(2,3)39(5,6)38-18-17-35(32-4)24-14-12-23(13-15-24)33-28(37)25-16-11-22(31)19-26(25)34-27(36)20-7-9-21(30)10-8-20/h7-16,19H,17-18H2,1-3,5-6H3,(H,33,37)(H,34,36).
What are the key properties of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide?
N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide has a molecular weight of 583.59 g/mol, XLogP of 8.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-4-chloro-2-[(4-chlorobenzoyl)amino]benzamide is sourced from PubChem (CID 59140467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).