4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid

C33H41N3O3Si — CID 153280586

IUPAC4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
SMILESCC/N=C1\C=C2C(=C(c3ccccc3C(=O)N(C)CCCC(=O)O)c3cc(C)c(NCC)cc3[Si]2(C)C)C=C1C
InChIInChI=1S/C33H41N3O3Si/c1-8-34-27-19-29-25(17-21(27)3)32(26-18-22(4)28(35-9-2)20-30(26)40(29,6)7)23-13-10-11-14-24(23)33(39)36(5)16-12-15-31(37)38/h10-11,13-14,17-20,34H,8-9,12,15-16H2,1-7H3,(H,37,38)/b35-28+
InChIKeyBWBIPWPMAAXTKO-AWQADKOQSA-N
MW555.80 g/mol
LogP5.98
Rot. Bonds9

About 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid

4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid (PubChem CID 153280586) has the molecular formula C33H41N3O3Si and a molecular weight of 555.80 g/mol. Its IUPAC name is 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
PubChem CID153280586
Molecular FormulaC33H41N3O3Si
Molecular Weight555.80 g/mol
Exact Mass555.29
IUPAC Name4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
SMILESCC/N=C1\C=C2C(=C(c3ccccc3C(=O)N(C)CCCC(=O)O)c3cc(C)c(NCC)cc3[Si]2(C)C)C=C1C
InChIInChI=1S/C33H41N3O3Si/c1-8-34-27-19-29-25(17-21(27)3)32(26-18-22(4)28(35-9-2)20-30(26)40(29,6)7)23-13-10-11-14-24(23)33(39)36(5)16-12-15-31(37)38/h10-11,13-14,17-20,34H,8-9,12,15-16H2,1-7H3,(H,37,38)/b35-28+
InChIKeyBWBIPWPMAAXTKO-AWQADKOQSA-N
XLogP5.98
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
CID 153280603
N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide
CID 158964523
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
CID 103790174
2-(ethylamino)-N-methyl-N-(2-phenylethyl)benzamide
CID 63108183
4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 43360054
4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
CID 43151825
4-[[2-(3-methoxyanilino)benzoyl]-methylamino]butanoic acid
CID 119173444
5-(3-carboxypropoxy)-2-[(E)-[4-(ethylamino)-2-hydroxy-5-methylphenyl]-(4-ethylimino-3-methylcyclohex-2-en-1-ylidene)methyl]benzoic acid
CID 137048830
[7-(dimethylamino)-5,5-dimethyl-10-[2-[methyl(4-oxopentyl)carbamoyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium;2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]-N-methyl-N-(4-oxopentyl)benzamide;[7-(dimethylamino)-10-[2-[[5-(2,5-dioxocyclopentyl)-4-oxopentyl]-methylcarbamoyl]phenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoate
CID 158883604
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid
CID 119362237

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid (CID 153280586) is 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid is CC/N=C1\C=C2C(=C(c3ccccc3C(=O)N(C)CCCC(=O)O)c3cc(C)c(NCC)cc3[Si]2(C)C)C=C1C.
What is the InChIKey of 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid?
The InChIKey is BWBIPWPMAAXTKO-AWQADKOQSA-N. The full InChI is InChI=1S/C33H41N3O3Si/c1-8-34-27-19-29-25(17-21(27)3)32(26-18-22(4)28(35-9-2)20-30(26)40(29,6)7)23-13-10-11-14-24(23)33(39)36(5)16-12-15-31(37)38/h10-11,13-14,17-20,34H,8-9,12,15-16H2,1-7H3,(H,37,38)/b35-28+.
What are the key properties of 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid?
4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid has a molecular weight of 555.80 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid is sourced from PubChem (CID 153280586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).