2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C21H24ClN3O5 — CID 17441111

IUPAC2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24ClN3O5/c1-13(21(27)23-15-5-7-18-19(11-15)30-9-8-29-18)25(2)12-20(26)24-16-10-14(22)4-6-17(16)28-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyKPPWEMHSEKFCGA-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.02
Rot. Bonds7

About 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 17441111) has the molecular formula C21H24ClN3O5 and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID17441111
Molecular FormulaC21H24ClN3O5
Molecular Weight433.89 g/mol
Exact Mass433.14
IUPAC Name2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24ClN3O5/c1-13(21(27)23-15-5-7-18-19(11-15)30-9-8-29-18)25(2)12-20(26)24-16-10-14(22)4-6-17(16)28-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyKPPWEMHSEKFCGA-UHFFFAOYSA-N
XLogP3.02
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 46801808
N-(1,3-benzodioxol-5-yl)-N'-(5-chloro-2-methoxyphenyl)propanediamide
CID 108955463
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049502
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-fluorophenyl)propanamide
CID 51167338
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42894360
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8746938
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 55430628
N-benzyl-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 51167337
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 2614805
2-[acetyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113158224
(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
CID 9357109

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 17441111) is 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is KPPWEMHSEKFCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5/c1-13(21(27)23-15-5-7-18-19(11-15)30-9-8-29-18)25(2)12-20(26)24-16-10-14(22)4-6-17(16)28-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 433.89 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 17441111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).