8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide

C23H44N4O2 — CID 22964431

IUPAC8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide
SMILESCC(=O)C1CC(CCCCCCCC(=O)N(CCN)CCNCCN)=CC(C)C1
InChIInChI=1S/C23H44N4O2/c1-19-16-21(18-22(17-19)20(2)28)8-6-4-3-5-7-9-23(29)27(14-11-25)15-13-26-12-10-24/h16,19,22,26H,3-15,17-18,24-25H2,1-2H3
InChIKeyTUIRYUQOOPMRQE-UHFFFAOYSA-N
MW408.63 g/mol
LogP2.61
Rot. Bonds16

About 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide

8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide (PubChem CID 22964431) has the molecular formula C23H44N4O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide.

Molecular Properties

Compound Name8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide
PubChem CID22964431
Molecular FormulaC23H44N4O2
Molecular Weight408.63 g/mol
Exact Mass408.35
IUPAC Name8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide
SMILESCC(=O)C1CC(CCCCCCCC(=O)N(CCN)CCNCCN)=CC(C)C1
InChIInChI=1S/C23H44N4O2/c1-19-16-21(18-22(17-19)20(2)28)8-6-4-3-5-7-9-23(29)27(14-11-25)15-13-26-12-10-24/h16,19,22,26H,3-15,17-18,24-25H2,1-2H3
InChIKeyTUIRYUQOOPMRQE-UHFFFAOYSA-N
XLogP2.61
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide?
The IUPAC name of 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide (CID 22964431) is 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide.
What is the SMILES notation for 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide?
The canonical SMILES for 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide is CC(=O)C1CC(CCCCCCCC(=O)N(CCN)CCNCCN)=CC(C)C1.
What is the InChIKey of 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide?
The InChIKey is TUIRYUQOOPMRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O2/c1-19-16-21(18-22(17-19)20(2)28)8-6-4-3-5-7-9-23(29)27(14-11-25)15-13-26-12-10-24/h16,19,22,26H,3-15,17-18,24-25H2,1-2H3.
What are the key properties of 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide?
8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide has a molecular weight of 408.63 g/mol, XLogP of 2.61, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide is sourced from PubChem (CID 22964431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).