(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide

C16H17Cl2NO3 — CID 88784314

IUPAC(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=Cc1ccc2c(c1)OCO2)N(CCCl)CCCl
InChIInChI=1S/C16H17Cl2NO3/c17-7-9-19(10-8-18)16(20)4-2-1-3-13-5-6-14-15(11-13)22-12-21-14/h1-6,11H,7-10,12H2/b3-1?,4-2+
InChIKeyTUQOTTJXSCNWQG-RWOTWAKKSA-N
MW342.22 g/mol
LogP3.29
Rot. Bonds7

About (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide

(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide (PubChem CID 88784314) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
PubChem CID88784314
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=Cc1ccc2c(c1)OCO2)N(CCCl)CCCl
InChIInChI=1S/C16H17Cl2NO3/c17-7-9-19(10-8-18)16(20)4-2-1-3-13-5-6-14-15(11-13)22-12-21-14/h1-6,11H,7-10,12H2/b3-1?,4-2+
InChIKeyTUQOTTJXSCNWQG-RWOTWAKKSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
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
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-dicyclohexylpenta-2,4-dienamide
CID 88780505
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
CID 175364449
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide?
The IUPAC name of (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide (CID 88784314) is (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide?
The canonical SMILES for (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide is O=C(/C=C/C=Cc1ccc2c(c1)OCO2)N(CCCl)CCCl.
What is the InChIKey of (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide?
The InChIKey is TUQOTTJXSCNWQG-RWOTWAKKSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c17-7-9-19(10-8-18)16(20)4-2-1-3-13-5-6-14-15(11-13)22-12-21-14/h1-6,11H,7-10,12H2/b3-1?,4-2+.
What are the key properties of (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide?
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide has a molecular weight of 342.22 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide is sourced from PubChem (CID 88784314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).