2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate

C29H47IN2O5Si — CID 69467143

IUPAC2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate
SMILESCOCCCCC(=O)c1cccc(C(=O)NC(CN(C)C(=O)OCC[Si](C)(C)C)CC2(I)CCCCC2)c1
InChIInChI=1S/C29H47IN2O5Si/c1-32(28(35)37-18-19-38(3,4)5)22-25(21-29(30)15-8-6-9-16-29)31-27(34)24-13-11-12-23(20-24)26(33)14-7-10-17-36-2/h11-13,20,25H,6-10,14-19,21-22H2,1-5H3,(H,31,34)
InChIKeyWFXCUGTXXDOBCY-UHFFFAOYSA-N
MW658.69 g/mol
LogP6.72
Rot. Bonds15

About 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate

2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate (PubChem CID 69467143) has the molecular formula C29H47IN2O5Si and a molecular weight of 658.69 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate
PubChem CID69467143
Molecular FormulaC29H47IN2O5Si
Molecular Weight658.69 g/mol
Exact Mass658.23
IUPAC Name2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate
SMILESCOCCCCC(=O)c1cccc(C(=O)NC(CN(C)C(=O)OCC[Si](C)(C)C)CC2(I)CCCCC2)c1
InChIInChI=1S/C29H47IN2O5Si/c1-32(28(35)37-18-19-38(3,4)5)22-25(21-29(30)15-8-6-9-16-29)31-27(34)24-13-11-12-23(20-24)26(33)14-7-10-17-36-2/h11-13,20,25H,6-10,14-19,21-22H2,1-5H3,(H,31,34)
InChIKeyWFXCUGTXXDOBCY-UHFFFAOYSA-N
XLogP6.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate with MolForge

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Related Compounds

2-trimethylsilylethyl N-[(2S)-3-cyclohexyl-2-[[3-[methoxy(methyl)carbamoyl]benzoyl]amino]propyl]-N-methylcarbamate
CID 86626202
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
1-N-[1-(aminomethyl)cyclopentyl]-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide
CID 119568500
1-[[[3-(3-methoxypropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544460
N-(2-amino-3-methoxypropyl)-N,3-dimethylbenzamide
CID 63753658
methyl 3-(1-methoxybutan-2-ylcarbamoyl)benzoate
CID 23821566
[2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid
CID 87550769
1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one
CID 69097313
N-(2-amino-3-methoxypropyl)-3-methoxy-N-methylbenzamide
CID 63753839
N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methoxybenzamide;hydrochloride
CID 20994999
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-5-methoxy-1-phenylpentyl]benzamide
CID 67190814
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate?
The IUPAC name of 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate (CID 69467143) is 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate is COCCCCC(=O)c1cccc(C(=O)NC(CN(C)C(=O)OCC[Si](C)(C)C)CC2(I)CCCCC2)c1.
What is the InChIKey of 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate?
The InChIKey is WFXCUGTXXDOBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47IN2O5Si/c1-32(28(35)37-18-19-38(3,4)5)22-25(21-29(30)15-8-6-9-16-29)31-27(34)24-13-11-12-23(20-24)26(33)14-7-10-17-36-2/h11-13,20,25H,6-10,14-19,21-22H2,1-5H3,(H,31,34).
What are the key properties of 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate?
2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate has a molecular weight of 658.69 g/mol, XLogP of 6.72, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[3-(1-iodocyclohexyl)-2-[[3-(5-methoxypentanoyl)benzoyl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 69467143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).