4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide

C18H23NO3 — CID 73153067

IUPAC4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
SMILESCCC(C=CC(=O)N(CC)CC)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO3/c1-4-14(8-10-18(20)19(5-2)6-3)11-15-7-9-16-17(12-15)22-13-21-16/h7-12H,4-6,13H2,1-3H3
InChIKeyUQFJRCQZSVXIRN-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.63
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide

4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide (PubChem CID 73153067) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
PubChem CID73153067
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
SMILESCCC(C=CC(=O)N(CC)CC)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO3/c1-4-14(8-10-18(20)19(5-2)6-3)11-15-7-9-16-17(12-15)22-13-21-16/h7-12H,4-6,13H2,1-3H3
InChIKeyUQFJRCQZSVXIRN-UHFFFAOYSA-N
XLogP3.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 87895182
5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 123527909
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 90335471
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 67516457
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide (CID 73153067) is 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide is CCC(C=CC(=O)N(CC)CC)=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide?
The InChIKey is UQFJRCQZSVXIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-14(8-10-18(20)19(5-2)6-3)11-15-7-9-16-17(12-15)22-13-21-16/h7-12H,4-6,13H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide?
4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide is sourced from PubChem (CID 73153067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).