methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate

C30H53NO2Si — CID 57081894

IUPACmethyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate
SMILESCOC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)C2CCCCC2)cc1
InChIInChI=1S/C30H53NO2Si/c1-33-30(32)27-21-23-28(24-22-27)31-25-17-12-10-8-6-4-5-7-9-11-13-18-26-34(2,3)29-19-15-14-16-20-29/h21-24,29,31H,4-20,25-26H2,1-3H3
InChIKeyKTWPKBDDQQLPEA-UHFFFAOYSA-N
MW487.85 g/mol
LogP9.61
Rot. Bonds18

About methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate

methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate (PubChem CID 57081894) has the molecular formula C30H53NO2Si and a molecular weight of 487.85 g/mol. Its IUPAC name is methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate
PubChem CID57081894
Molecular FormulaC30H53NO2Si
Molecular Weight487.85 g/mol
Exact Mass487.38
IUPAC Namemethyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate
SMILESCOC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)C2CCCCC2)cc1
InChIInChI=1S/C30H53NO2Si/c1-33-30(32)27-21-23-28(24-22-27)31-25-17-12-10-8-6-4-5-7-9-11-13-18-26-34(2,3)29-19-15-14-16-20-29/h21-24,29,31H,4-20,25-26H2,1-3H3
InChIKeyKTWPKBDDQQLPEA-UHFFFAOYSA-N
XLogP9.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.85
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate
CID 109031506
cycloheptyl 4-(2-hydroxyethylamino)benzoate
CID 61304114
ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
CID 56984588
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate
CID 57071111
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
CID 109161045
methyl 4-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195883
methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate
CID 21163359
methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate
CID 138572077
4-(2-cyclohexyloxyethylamino)benzoic acid
CID 63827610
N-[3-[(6-amino-3-pyridinyl)amino]propyl]cyclohexanecarboxamide
CID 82331650

Frequently Asked Questions

What is the IUPAC name of methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate?
The IUPAC name of methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate (CID 57081894) is methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate.
What is the SMILES notation for methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate?
The canonical SMILES for methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate is COC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate?
The InChIKey is KTWPKBDDQQLPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO2Si/c1-33-30(32)27-21-23-28(24-22-27)31-25-17-12-10-8-6-4-5-7-9-11-13-18-26-34(2,3)29-19-15-14-16-20-29/h21-24,29,31H,4-20,25-26H2,1-3H3.
What are the key properties of methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate?
methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate has a molecular weight of 487.85 g/mol, XLogP of 9.61, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate is sourced from PubChem (CID 57081894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).