2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide

C33H66N2O — CID 21360889

IUPAC2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide
SMILESCCCCCCCCC(C)NC1C(CCCCC)CC(C)(CCC)C(CC)(CC(=O)NCC)C1(C)C
InChIInChI=1S/C33H66N2O/c1-10-15-17-18-19-21-22-27(6)35-30-28(23-20-16-11-2)25-32(9,24-12-3)33(13-4,31(30,7)8)26-29(36)34-14-5/h27-28,30,35H,10-26H2,1-9H3,(H,34,36)
InChIKeyQPHWRJMTYIMRHA-UHFFFAOYSA-N
MW506.90 g/mol
LogP9.44
Rot. Bonds19

About 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide

2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide (PubChem CID 21360889) has the molecular formula C33H66N2O and a molecular weight of 506.90 g/mol. Its IUPAC name is 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide
PubChem CID21360889
Molecular FormulaC33H66N2O
Molecular Weight506.90 g/mol
Exact Mass506.52
IUPAC Name2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide
SMILESCCCCCCCCC(C)NC1C(CCCCC)CC(C)(CCC)C(CC)(CC(=O)NCC)C1(C)C
InChIInChI=1S/C33H66N2O/c1-10-15-17-18-19-21-22-27(6)35-30-28(23-20-16-11-2)25-32(9,24-12-3)33(13-4,31(30,7)8)26-29(36)34-14-5/h27-28,30,35H,10-26H2,1-9H3,(H,34,36)
InChIKeyQPHWRJMTYIMRHA-UHFFFAOYSA-N
XLogP9.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide?
The IUPAC name of 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide (CID 21360889) is 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide.
What is the SMILES notation for 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide?
The canonical SMILES for 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide is CCCCCCCCC(C)NC1C(CCCCC)CC(C)(CCC)C(CC)(CC(=O)NCC)C1(C)C.
What is the InChIKey of 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide?
The InChIKey is QPHWRJMTYIMRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N2O/c1-10-15-17-18-19-21-22-27(6)35-30-28(23-20-16-11-2)25-32(9,24-12-3)33(13-4,31(30,7)8)26-29(36)34-14-5/h27-28,30,35H,10-26H2,1-9H3,(H,34,36).
What are the key properties of 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide?
2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide has a molecular weight of 506.90 g/mol, XLogP of 9.44, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide is sourced from PubChem (CID 21360889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).