[2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid

C24H38N2O4Si — CID 87550769

IUPAC[2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid
SMILESCN(CC(CC1CCCC(CC[Si](C)(C)C)C1)NC(=O)c1cccc(C=O)c1)C(=O)O
InChIInChI=1S/C24H38N2O4Si/c1-26(24(29)30)16-22(25-23(28)21-10-6-9-20(14-21)17-27)15-19-8-5-7-18(13-19)11-12-31(2,3)4/h6,9-10,14,17-19,22H,5,7-8,11-13,15-16H2,1-4H3,(H,25,28)(H,29,30)
InChIKeyWMVVLBQOBSJRFS-UHFFFAOYSA-N
MW446.66 g/mol
LogP5.13
Rot. Bonds10

About [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid

[2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid (PubChem CID 87550769) has the molecular formula C24H38N2O4Si and a molecular weight of 446.66 g/mol. Its IUPAC name is [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid
PubChem CID87550769
Molecular FormulaC24H38N2O4Si
Molecular Weight446.66 g/mol
Exact Mass446.26
IUPAC Name[2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid
SMILESCN(CC(CC1CCCC(CC[Si](C)(C)C)C1)NC(=O)c1cccc(C=O)c1)C(=O)O
InChIInChI=1S/C24H38N2O4Si/c1-26(24(29)30)16-22(25-23(28)21-10-6-9-20(14-21)17-27)15-19-8-5-7-18(13-19)11-12-31(2,3)4/h6,9-10,14,17-19,22H,5,7-8,11-13,15-16H2,1-4H3,(H,25,28)(H,29,30)
InChIKeyWMVVLBQOBSJRFS-UHFFFAOYSA-N
XLogP5.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid?
The IUPAC name of [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid (CID 87550769) is [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid.
What is the SMILES notation for [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid?
The canonical SMILES for [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid is CN(CC(CC1CCCC(CC[Si](C)(C)C)C1)NC(=O)c1cccc(C=O)c1)C(=O)O.
What is the InChIKey of [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid?
The InChIKey is WMVVLBQOBSJRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4Si/c1-26(24(29)30)16-22(25-23(28)21-10-6-9-20(14-21)17-27)15-19-8-5-7-18(13-19)11-12-31(2,3)4/h6,9-10,14,17-19,22H,5,7-8,11-13,15-16H2,1-4H3,(H,25,28)(H,29,30).
What are the key properties of [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid?
[2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid has a molecular weight of 446.66 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid is sourced from PubChem (CID 87550769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).