2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide

C37H74N2O — CID 23403533

IUPAC2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide
SMILESCCCCCCCCC(C)NC1C(CCCCC)C(CCCC)C(C)(CCC)C(CC)(CC(=O)NCC)C1(C)C
InChIInChI=1S/C37H74N2O/c1-11-17-20-21-22-24-25-30(7)39-34-31(26-23-18-12-2)32(27-19-13-3)36(10,28-14-4)37(15-5,35(34,8)9)29-33(40)38-16-6/h30-32,34,39H,11-29H2,1-10H3,(H,38,40)
InChIKeyOKHSUUMSVHNPFD-UHFFFAOYSA-N
MW563.01 g/mol
LogP10.86
Rot. Bonds22

About 2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide

2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide (PubChem CID 23403533) has the molecular formula C37H74N2O and a molecular weight of 563.01 g/mol. Its IUPAC name is 2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide
PubChem CID23403533
Molecular FormulaC37H74N2O
Molecular Weight563.01 g/mol
Exact Mass562.58
IUPAC Name2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide
SMILESCCCCCCCCC(C)NC1C(CCCCC)C(CCCC)C(C)(CCC)C(CC)(CC(=O)NCC)C1(C)C
InChIInChI=1S/C37H74N2O/c1-11-17-20-21-22-24-25-30(7)39-34-31(26-23-18-12-2)32(27-19-13-3)36(10,28-14-4)37(15-5,35(34,8)9)29-33(40)38-16-6/h30-32,34,39H,11-29H2,1-10H3,(H,38,40)
InChIKeyOKHSUUMSVHNPFD-UHFFFAOYSA-N
XLogP10.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 510.86
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-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide?
The IUPAC name of 2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide (CID 23403533) is 2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide.
What is the SMILES notation for 2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide?
The canonical SMILES for 2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide is CCCCCCCCC(C)NC1C(CCCCC)C(CCCC)C(C)(CCC)C(CC)(CC(=O)NCC)C1(C)C.
What is the InChIKey of 2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide?
The InChIKey is OKHSUUMSVHNPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N2O/c1-11-17-20-21-22-24-25-30(7)39-34-31(26-23-18-12-2)32(27-19-13-3)36(10,28-14-4)37(15-5,35(34,8)9)29-33(40)38-16-6/h30-32,34,39H,11-29H2,1-10H3,(H,38,40).
What are the key properties of 2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide?
2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide has a molecular weight of 563.01 g/mol, XLogP of 10.86, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butyl-3-(decan-2-ylamino)-1-ethyl-2,2,6-trimethyl-4-pentyl-6-propylcyclohexyl]-N-ethylacetamide is sourced from PubChem (CID 23403533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).