(2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide

C22H36N2O — CID 142783622

IUPAC(2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36N2O/c1-15(2)5-4-6-16(3)9-21(25)23-7-8-24-22-19-11-17-10-18(13-19)14-20(22)12-17/h5,9,17-20,22,24H,4,6-8,10-14H2,1-3H3,(H,23,25)/b16-9+
InChIKeyBMZMHFJQIUXYAB-CXUHLZMHSA-N
MW344.54 g/mol
LogP4.21
Rot. Bonds8

About (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide

(2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide (PubChem CID 142783622) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide.

Molecular Properties

Compound Name(2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide
PubChem CID142783622
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name(2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36N2O/c1-15(2)5-4-6-16(3)9-21(25)23-7-8-24-22-19-11-17-10-18(13-19)14-20(22)12-17/h5,9,17-20,22,24H,4,6-8,10-14H2,1-3H3,(H,23,25)/b16-9+
InChIKeyBMZMHFJQIUXYAB-CXUHLZMHSA-N
XLogP4.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide with MolForge

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Related Compounds

Sq-109
CID 5274428
N-[(2z)-3,7-Dimethylocta-2,6-Dien-1-Yl]-N'-[(1r,3s,5r,7r)-Tricyclo[3.3.1.1~3,7~]dec-2-Yl]ethane-1,2-Diamine
CID 22315759
N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine
CID 46203794
2-adamantyl-[2-[[(2E,5E)-3,7-dimethylocta-2,5-dienyl]azaniumyl]ethyl]azanium
CID 72200897
2-adamantyl-[2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]azaniumyl]ethyl]azanium
CID 72200899
N-(2-adamantyl)-3,7-dimethyloct-6-enamide
CID 162652162
N-(2-adamantyl)-N'-[(3E)-2,4,8-trimethylnona-3,7-dien-2-yl]ethane-1,2-diamine
CID 172445145
SQ-109; SQ 109; NSC 722041; NSC-722041; NSC722041
CID 6320423
N'-(2-adamantyl)-N-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine
CID 49777739
(E)-8-[2-(2-adamantylamino)ethylamino]-2,6-dimethyloct-6-en-3-one
CID 172454811
N-(2-adamantyl)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetamide
CID 117951520
N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride
CID 45487536

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide?
The IUPAC name of (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide (CID 142783622) is (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide.
What is the SMILES notation for (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide?
The canonical SMILES for (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide is CC(C)=CCC/C(C)=C/C(=O)NCCNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide?
The InChIKey is BMZMHFJQIUXYAB-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H36N2O/c1-15(2)5-4-6-16(3)9-21(25)23-7-8-24-22-19-11-17-10-18(13-19)14-20(22)12-17/h5,9,17-20,22,24H,4,6-8,10-14H2,1-3H3,(H,23,25)/b16-9+.
What are the key properties of (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide?
(2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide has a molecular weight of 344.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-(2-adamantylamino)ethyl]-3,7-dimethylocta-2,6-dienamide is sourced from PubChem (CID 142783622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).