2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide

C31H34N2O3 — CID 122459621

IUPAC2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide
SMILESNC(=O)C1CCCCC1C(=O)NCCCC1(c2ccccc2)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O3/c32-28(34)26-19-10-11-20-27(26)29(35)33-22-12-21-30(23-13-4-1-5-14-23)31(36-30,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-9,13-18,26-27H,10-12,19-22H2,(H2,32,34)(H,33,35)
InChIKeyZJHFQWDBIPERLN-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.04
Rot. Bonds9

About 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide

2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide (PubChem CID 122459621) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide
PubChem CID122459621
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide
SMILESNC(=O)C1CCCCC1C(=O)NCCCC1(c2ccccc2)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O3/c32-28(34)26-19-10-11-20-27(26)29(35)33-22-12-21-30(23-13-4-1-5-14-23)31(36-30,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-9,13-18,26-27H,10-12,19-22H2,(H2,32,34)(H,33,35)
InChIKeyZJHFQWDBIPERLN-UHFFFAOYSA-N
XLogP5.04
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzyloxy)ethyl]-3,3-diphenylpropanamide
CID 6456612
N-octadecyl-6-(trityloxymethyl)cyclohex-3-ene-1-carboxamide
CID 21266145
(S)-N-Ethyl-4-(methylamino)-5-(trityloxy)pentanamide
CID 57606008
(S)-N-isopropyl-4-(methylamino)-5-(trityloxy)pentanamide
CID 57606013
4-(methylamino)-N-propan-2-yl-5-trityloxypentanamide
CID 67249190
N-ethyl-4-(methylamino)-5-trityloxypentanamide
CID 67251109
[4-phenyl-1-(2-phenylcyclopropanecarbonyl)piperidin-4-yl] N-(3-phenylpropyl)carbamate
CID 71133891
[4-phenyl-1-(3-phenylpropanoyl)piperidin-4-yl] N-(2-phenylpropyl)carbamate
CID 71133934
[4-phenyl-1-(3-phenylpropanoyl)piperidin-4-yl] N-(3-phenylpropyl)carbamate
CID 71133955
[1-(cyclohexanecarbonyl)-4-phenylpiperidin-4-yl] N-(3-phenylpropyl)carbamate
CID 71133995
1-[3-(2,3,3-Triphenyloxiran-2-yl)propyl]pyrrolidine-2,5-dione
CID 122459533
1-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclopentane-1,2-dicarboxamide
CID 122459600

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide (CID 122459621) is 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide is NC(=O)C1CCCCC1C(=O)NCCCC1(c2ccccc2)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide?
The InChIKey is ZJHFQWDBIPERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c32-28(34)26-19-10-11-20-27(26)29(35)33-22-12-21-30(23-13-4-1-5-14-23)31(36-30,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-9,13-18,26-27H,10-12,19-22H2,(H2,32,34)(H,33,35).
What are the key properties of 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide?
2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide has a molecular weight of 482.62 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(2,3,3-triphenyloxiran-2-yl)propyl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 122459621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).