1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea

C22H30ClN3O4Si — CID 11271220

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea
SMILESCc1cc(O[Si](C)(C)C(C)(C)C)cc(C)c1NC(=O)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H30ClN3O4Si/c1-14-10-18(30-31(6,7)22(3,4)5)11-15(2)20(14)25-21(27)24-13-16-12-17(26(28)29)8-9-19(16)23/h8-12H,13H2,1-7H3,(H2,24,25,27)
InChIKeyQNYLNBSWFFHQKK-UHFFFAOYSA-N
MW464.04 g/mol
LogP6.57
Rot. Bonds6

About 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea

1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea (PubChem CID 11271220) has the molecular formula C22H30ClN3O4Si and a molecular weight of 464.04 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea
PubChem CID11271220
Molecular FormulaC22H30ClN3O4Si
Molecular Weight464.04 g/mol
Exact Mass463.17
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea
SMILESCc1cc(O[Si](C)(C)C(C)(C)C)cc(C)c1NC(=O)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H30ClN3O4Si/c1-14-10-18(30-31(6,7)22(3,4)5)11-15(2)20(14)25-21(27)24-13-16-12-17(26(28)29)8-9-19(16)23/h8-12H,13H2,1-7H3,(H2,24,25,27)
InChIKeyQNYLNBSWFFHQKK-UHFFFAOYSA-N
XLogP6.57
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.04
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl-(2-chloro-5-nitrophenoxy)-dimethylsilane
CID 125116636
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3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride
CID 119821355
N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine
CID 115758109
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430
1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75454081
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122006104
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
tert-butyl-(4-chloro-3-methylphenoxy)-dimethylsilane
CID 10777512

Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea (CID 11271220) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea is Cc1cc(O[Si](C)(C)C(C)(C)C)cc(C)c1NC(=O)NCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea?
The InChIKey is QNYLNBSWFFHQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4Si/c1-14-10-18(30-31(6,7)22(3,4)5)11-15(2)20(14)25-21(27)24-13-16-12-17(26(28)29)8-9-19(16)23/h8-12H,13H2,1-7H3,(H2,24,25,27).
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea?
1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea has a molecular weight of 464.04 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-3-[(2-chloro-5-nitrophenyl)methyl]urea is sourced from PubChem (CID 11271220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).