4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide

C21H23ClN2O4 — CID 18160684

IUPAC4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-2-24(14-15-3-8-18-19(13-15)28-12-11-27-18)20(25)9-10-23-21(26)16-4-6-17(22)7-5-16/h3-8,13H,2,9-12,14H2,1H3,(H,23,26)
InChIKeyGHLBEBNVYINWKM-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.28
Rot. Bonds7

About 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide

4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide (PubChem CID 18160684) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
PubChem CID18160684
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-2-24(14-15-3-8-18-19(13-15)28-12-11-27-18)20(25)9-10-23-21(26)16-4-6-17(22)7-5-16/h3-8,13H,2,9-12,14H2,1H3,(H,23,26)
InChIKeyGHLBEBNVYINWKM-UHFFFAOYSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-4-chlorobenzamide
CID 17397418
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
CID 8752036
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 60925597
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
CID 55371960
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide
CID 86944256
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2H-chromene-3-carboxamide
CID 154750928
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39549294
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide (CID 18160684) is 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide is CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide?
The InChIKey is GHLBEBNVYINWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-2-24(14-15-3-8-18-19(13-15)28-12-11-27-18)20(25)9-10-23-21(26)16-4-6-17(22)7-5-16/h3-8,13H,2,9-12,14H2,1H3,(H,23,26).
What are the key properties of 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide?
4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide has a molecular weight of 402.88 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 18160684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).