(Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide

C23H40N2O2 — CID 156560479

IUPAC(Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide
SMILESC=CCN(CCC(C)(C)C/C=C\C(=O)N(CC)CCC(C)(C)C)C(=O)C=C
InChIInChI=1S/C23H40N2O2/c1-9-17-25(20(26)10-2)19-16-23(7,8)14-12-13-21(27)24(11-3)18-15-22(4,5)6/h9-10,12-13H,1-2,11,14-19H2,3-8H3/b13-12-
InChIKeyKLLSENUPUPDFKE-SEYXRHQNSA-N
MW376.59 g/mol
LogP4.83
Rot. Bonds12

About (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide

(Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide (PubChem CID 156560479) has the molecular formula C23H40N2O2 and a molecular weight of 376.59 g/mol. Its IUPAC name is (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide
PubChem CID156560479
Molecular FormulaC23H40N2O2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC Name(Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide
SMILESC=CCN(CCC(C)(C)C/C=C\C(=O)N(CC)CCC(C)(C)C)C(=O)C=C
InChIInChI=1S/C23H40N2O2/c1-9-17-25(20(26)10-2)19-16-23(7,8)14-12-13-21(27)24(11-3)18-15-22(4,5)6/h9-10,12-13H,1-2,11,14-19H2,3-8H3/b13-12-
InChIKeyKLLSENUPUPDFKE-SEYXRHQNSA-N
XLogP4.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-prop-2-enyl-N-propylprop-2-enamide
CID 143794226
2-bromo-N-ethyl-2-methyl-N-prop-2-enylpropanamide
CID 114329005
N-ethyl-N-[2-[2-[2-[ethyl(prop-2-enoyl)amino]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 101483878
(E)-4-(dimethylamino)-N-(2,2-dimethylheptyl)-N-prop-2-enylbut-2-enamide
CID 146611805
(E)-1-(dimethylamino)-7,7-dimethyloct-2-en-4-one;3,3-dimethylbutan-2-yl (E)-but-2-enoate;3,3-dimethylbutan-2-yl prop-2-enoate;N-(3,3-dimethylbutyl)-N-ethylprop-2-enamide;N-(3,3-dimethylbutyl)-N-prop-2-enylprop-2-enamide;2,2-dimethylpropyl (E)-but-2-enoate;N-(2,2-dimethylpropyl)-N-ethylprop-2-enamide;2,2-dimethylpropyl prop-2-enoate;N-(2,2-dimethylpropyl)-N-prop-2-enylprop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one
CID 161304336
N-ethyl-N-[3-methyl-3-(4-methylphenyl)butyl]prop-2-enamide
CID 142833117
N-ethyl-N-(2-oxoethyl)prop-2-enamide
CID 90459922
3-tert-butyl-1-ethyl-1-prop-2-enylurea
CID 115695087
N-[3-(diethylamino)propyl]-N-ethylprop-2-enamide
CID 102991803
3-[ethyl(prop-2-enyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821512
N-(5-hydroxypentyl)-N-prop-2-enylprop-2-enamide
CID 135128737
(2Z,4E)-N'-ethyl-N'-[3-[ethyl(prop-2-enoyl)amino]propyl]-N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]hexa-2,4-dienediamide
CID 135296269

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide?
The IUPAC name of (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide (CID 156560479) is (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide.
What is the SMILES notation for (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide?
The canonical SMILES for (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide is C=CCN(CCC(C)(C)C/C=C\C(=O)N(CC)CCC(C)(C)C)C(=O)C=C.
What is the InChIKey of (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide?
The InChIKey is KLLSENUPUPDFKE-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H40N2O2/c1-9-17-25(20(26)10-2)19-16-23(7,8)14-12-13-21(27)24(11-3)18-15-22(4,5)6/h9-10,12-13H,1-2,11,14-19H2,3-8H3/b13-12-.
What are the key properties of (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide?
(Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide has a molecular weight of 376.59 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3,3-dimethylbutyl)-N-ethyl-5,5-dimethyl-7-[prop-2-enoyl(prop-2-enyl)amino]hept-2-enamide is sourced from PubChem (CID 156560479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).