N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide

C45H63NO2 — CID 21266145

IUPACN-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H63NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-37-46-44(47)43-36-27-26-29-39(43)38-48-45(40-30-20-17-21-31-40,41-32-22-18-23-33-41)42-34-24-19-25-35-42/h17-27,30-35,39,43H,2-16,28-29,36-38H2,1H3,(H,46,47)
InChIKeyCDEYHZIQLQZJNN-UHFFFAOYSA-N
MW650.00 g/mol
LogP11.96
Rot. Bonds24

About N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide

N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 21266145) has the molecular formula C45H63NO2 and a molecular weight of 650.00 g/mol. Its IUPAC name is N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide
PubChem CID21266145
Molecular FormulaC45H63NO2
Molecular Weight650.00 g/mol
Exact Mass649.49
IUPAC NameN-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H63NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-37-46-44(47)43-36-27-26-29-39(43)38-48-45(40-30-20-17-21-31-40,41-32-22-18-23-33-41)42-34-24-19-25-35-42/h17-27,30-35,39,43H,2-16,28-29,36-38H2,1H3,(H,46,47)
InChIKeyCDEYHZIQLQZJNN-UHFFFAOYSA-N
XLogP11.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.00
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[2-(Benzyloxy)ethyl]-2,2-diphenylacetamide
CID 597400
N-[2-(benzyloxy)ethyl]-3,3-diphenylpropanamide
CID 6456612
(S)-(+)-5-(Trityloxymethyl)-2-pyrrolidinone
CID 2733644
N-[1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-acetamide
CID 21753665
2-phenyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)butanamide
CID 11373377
[[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate
CID 46837725
benzyl N-[(2S)-1-(2,2-diphenylethylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 127031903
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,3-diphenylpropanamide
CID 2877812
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2,2-diphenylacetamide
CID 4638837
1-{4-[(Benzyloxy)methyl]piperidin-1-yl}-2,2-diphenylethan-1-one
CID 49734926
N-(2-methoxy-2-phenylbutyl)cyclohex-3-enecarboxamide
CID 71810746
N-[(2R,6S)-2,6-diphenyloxan-4-yl]acetamide
CID 12601075

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide (CID 21266145) is N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is CDEYHZIQLQZJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-37-46-44(47)43-36-27-26-29-39(43)38-48-45(40-30-20-17-21-31-40,41-32-22-18-23-33-41)42-34-24-19-25-35-42/h17-27,30-35,39,43H,2-16,28-29,36-38H2,1H3,(H,46,47).
What are the key properties of N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide?
N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 650.00 g/mol, XLogP of 11.96, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).