(E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide

C23H47N3O — CID 5458666

IUPAC(E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide
SMILESCCCCCCCCC/C(C)=C/C(=O)NCCCN(C)CCCCN(C)C
InChIInChI=1S/C23H47N3O/c1-6-7-8-9-10-11-12-16-22(2)21-23(27)24-17-15-20-26(5)19-14-13-18-25(3)4/h21H,6-20H2,1-5H3,(H,24,27)/b22-21+
InChIKeyAOZXJRMZZAIGRE-QURGRASLSA-N
MW381.65 g/mol
LogP4.85
Rot. Bonds18

About (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide

(E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide (PubChem CID 5458666) has the molecular formula C23H47N3O and a molecular weight of 381.65 g/mol. Its IUPAC name is (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide
PubChem CID5458666
Molecular FormulaC23H47N3O
Molecular Weight381.65 g/mol
Exact Mass381.37
IUPAC Name(E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide
SMILESCCCCCCCCC/C(C)=C/C(=O)NCCCN(C)CCCCN(C)C
InChIInChI=1S/C23H47N3O/c1-6-7-8-9-10-11-12-16-22(2)21-23(27)24-17-15-20-26(5)19-14-13-18-25(3)4/h21H,6-20H2,1-5H3,(H,24,27)/b22-21+
InChIKeyAOZXJRMZZAIGRE-QURGRASLSA-N
XLogP4.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-isobutyldodec-2-enamide
CID 14188011
(E)-N-(2-methylbutyl)dodec-2-enamide
CID 122184886
3,7,11-Trimethyldodeca-2,6,10-trienoic acid hexadecylamide
CID 73072469
Montiporyine E
CID 10729862
N-[3-[acetyl-[3-[(10Z)-1-azacyclopentadec-10-en-1-yl]propyl]amino]propyl]acetamide
CID 15347440
3-aminopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium
CID 10009494
4-(dimethylamino)butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium
CID 166627509
4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azanium
CID 166629677
3-acetamidopropyl-[4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium
CID 166631158
4-[dimethyl-[3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl-(3-formamidopropyl)-dimethylazanium
CID 166636053
(2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide
CID 60168428
(2E)-3,7-dimethyl-N-(3-pyrrolidin-1-ylpropyl)octa-2,6-dienamide
CID 60168514

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide?
The IUPAC name of (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide (CID 5458666) is (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide?
The canonical SMILES for (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide is CCCCCCCCC/C(C)=C/C(=O)NCCCN(C)CCCCN(C)C.
What is the InChIKey of (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide?
The InChIKey is AOZXJRMZZAIGRE-QURGRASLSA-N. The full InChI is InChI=1S/C23H47N3O/c1-6-7-8-9-10-11-12-16-22(2)21-23(27)24-17-15-20-26(5)19-14-13-18-25(3)4/h21H,6-20H2,1-5H3,(H,24,27)/b22-21+.
What are the key properties of (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide?
(E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide has a molecular weight of 381.65 g/mol, XLogP of 4.85, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-(dimethylamino)butyl-methylamino]propyl]-3-methyldodec-2-enamide is sourced from PubChem (CID 5458666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).