(E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide

C20H33ClN2O4 — CID 131997204

IUPAC(E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide
SMILESCC/C=C(Cl)/C=C(\C=C(/C)C(=O)NC)C(=O)NCCCC(OCC)OCC
InChIInChI=1S/C20H33ClN2O4/c1-6-10-17(21)14-16(13-15(4)19(24)22-5)20(25)23-12-9-11-18(26-7-2)27-8-3/h10,13-14,18H,6-9,11-12H2,1-5H3,(H,22,24)(H,23,25)/b15-13+,16-14+,17-10-
InChIKeyNSXIGWTVBNIWAZ-OEWFZWQESA-N
MW400.95 g/mol
LogP3.43
Rot. Bonds13

About (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide

(E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide (PubChem CID 131997204) has the molecular formula C20H33ClN2O4 and a molecular weight of 400.95 g/mol. Its IUPAC name is (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide.

Molecular Properties

Compound Name(E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide
PubChem CID131997204
Molecular FormulaC20H33ClN2O4
Molecular Weight400.95 g/mol
Exact Mass400.21
IUPAC Name(E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide
SMILESCC/C=C(Cl)/C=C(\C=C(/C)C(=O)NC)C(=O)NCCCC(OCC)OCC
InChIInChI=1S/C20H33ClN2O4/c1-6-10-17(21)14-16(13-15(4)19(24)22-5)20(25)23-12-9-11-18(26-7-2)27-8-3/h10,13-14,18H,6-9,11-12H2,1-5H3,(H,22,24)(H,23,25)/b15-13+,16-14+,17-10-
InChIKeyNSXIGWTVBNIWAZ-OEWFZWQESA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(4,4-diethoxybutyl)-4-methylpent-3-enamide
CID 11054326
N-(4,4-diethoxybutyl)-2-hydroxyacetamide
CID 89285758
1-(4,4-diethoxybutyl)-3-ethylurea
CID 10988136
tert-butyl N-(4,4-diethoxybutyl)carbamate
CID 11196290
1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate
CID 140503778
N-[4-(2,2-diethoxyethylsilyl)butyl]-2-methylprop-2-enamide
CID 152696796
3,3-diethoxypropylcarbamic acid
CID 21075732
(E)-N'-ethyl-N,2-dimethylbut-2-enediamide
CID 87791357
ethyl 2-(4,4-diethoxybutylamino)acetate
CID 119084301
(E)-N-(2-aminoethyl)-2-methylpent-2-enamide
CID 60966147
N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide
CID 129186478
(2Z,3Z,5E)-5-chloro-N-methyl-2-propylidenehepta-3,5-dienamide
CID 162732303

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide?
The IUPAC name of (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide (CID 131997204) is (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide.
What is the SMILES notation for (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide?
The canonical SMILES for (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide is CC/C=C(Cl)/C=C(\C=C(/C)C(=O)NC)C(=O)NCCCC(OCC)OCC.
What is the InChIKey of (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide?
The InChIKey is NSXIGWTVBNIWAZ-OEWFZWQESA-N. The full InChI is InChI=1S/C20H33ClN2O4/c1-6-10-17(21)14-16(13-15(4)19(24)22-5)20(25)23-12-9-11-18(26-7-2)27-8-3/h10,13-14,18H,6-9,11-12H2,1-5H3,(H,22,24)(H,23,25)/b15-13+,16-14+,17-10-.
What are the key properties of (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide?
(E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide has a molecular weight of 400.95 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[(Z)-2-chloropent-2-enylidene]-N'-(4,4-diethoxybutyl)-N,2-dimethylpent-2-enediamide is sourced from PubChem (CID 131997204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).