N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

C22H24ClNO5 — CID 55464623

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C22H24ClNO5/c1-4-5-15-12-16(13-18(26-2)20(15)27-3)22(25)24-7-6-14-10-17(23)21-19(11-14)28-8-9-29-21/h4,10-13H,1,5-9H2,2-3H3,(H,24,25)
InChIKeyUOGQPGOJEJOKSC-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.83
Rot. Bonds8

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (PubChem CID 55464623) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
PubChem CID55464623
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C22H24ClNO5/c1-4-5-15-12-16(13-18(26-2)20(15)27-3)22(25)24-7-6-14-10-17(23)21-19(11-14)28-8-9-29-21/h4,10-13H,1,5-9H2,2-3H3,(H,24,25)
InChIKeyUOGQPGOJEJOKSC-UHFFFAOYSA-N
XLogP3.83
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-5-prop-2-enylbenzamide
CID 31850269
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(furan-2-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 18111345
3,4-dimethoxy-N-(3-phenylpropyl)-5-prop-2-enylbenzamide
CID 35806874
N-[3-[4-(dimethylamino)phenyl]propyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 37270693
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
3,4-dimethoxy-N-[4-(methylamino)-4-oxobutyl]-5-prop-2-enylbenzamide
CID 155945725
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376263
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide
CID 51284084
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
3,4-dimethoxy-N-(2-methylpropyl)-5-prop-2-enylbenzamide
CID 18106056

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (CID 55464623) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The InChIKey is UOGQPGOJEJOKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-4-5-15-12-16(13-18(26-2)20(15)27-3)22(25)24-7-6-14-10-17(23)21-19(11-14)28-8-9-29-21/h4,10-13H,1,5-9H2,2-3H3,(H,24,25).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide has a molecular weight of 417.89 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is sourced from PubChem (CID 55464623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).