3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide

C18H18ClNO3 — CID 8752036

IUPAC3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-2-20(18(21)14-4-3-5-15(19)11-14)12-13-6-7-16-17(10-13)23-9-8-22-16/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyIYNDSNVVXBSDBJ-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.77
Rot. Bonds4

About 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide (PubChem CID 8752036) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
PubChem CID8752036
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-2-20(18(21)14-4-3-5-15(19)11-14)12-13-6-7-16-17(10-13)23-9-8-22-16/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyIYNDSNVVXBSDBJ-UHFFFAOYSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2H-chromene-3-carboxamide
CID 154750928
N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide
CID 86944256
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-(oxolan-2-ylmethoxy)benzamide
CID 43044789
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
CID 18160684
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014242
4-(difluoromethylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
CID 8751999
3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 110787887
2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485
3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide?
The IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide (CID 8752036) is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide.
What is the SMILES notation for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide?
The canonical SMILES for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide is CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide?
The InChIKey is IYNDSNVVXBSDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-2-20(18(21)14-4-3-5-15(19)11-14)12-13-6-7-16-17(10-13)23-9-8-22-16/h3-7,10-11H,2,8-9,12H2,1H3.
What are the key properties of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide?
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide has a molecular weight of 331.80 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide is sourced from PubChem (CID 8752036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).