4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide

C22H24ClN3O5 — CID 31412301

IUPAC4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C22H24ClN3O5/c1-2-26(8-7-19(27)25-16-5-3-15(4-6-16)22(24)29)20(28)13-14-11-17(23)21-18(12-14)30-9-10-31-21/h3-6,11-12H,2,7-10,13H2,1H3,(H2,24,29)(H,25,27)
InChIKeyITWPOUILZJOXHL-UHFFFAOYSA-N
MW445.90 g/mol
LogP2.63
Rot. Bonds8

About 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide

4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide (PubChem CID 31412301) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide
PubChem CID31412301
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C22H24ClN3O5/c1-2-26(8-7-19(27)25-16-5-3-15(4-6-16)22(24)29)20(28)13-14-11-17(23)21-18(12-14)30-9-10-31-21/h3-6,11-12H,2,7-10,13H2,1H3,(H2,24,29)(H,25,27)
InChIKeyITWPOUILZJOXHL-UHFFFAOYSA-N
XLogP2.63
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide with MolForge

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide
CID 55549416
4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide
CID 8970028
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-sulfamoylphenyl)acetamide
CID 35053547
N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide
CID 55964678
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 27018713
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 39171394
N-[3-(4-carbamoylanilino)-3-oxopropyl]-5-(2-chlorophenyl)-N-ethylfuran-2-carboxamide
CID 24670493
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 18280392
4-[3-[ethyl-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoylamino]benzamide
CID 24670510

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide?
The IUPAC name of 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide (CID 31412301) is 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide.
What is the SMILES notation for 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide?
The canonical SMILES for 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide is CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide?
The InChIKey is ITWPOUILZJOXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-2-26(8-7-19(27)25-16-5-3-15(4-6-16)22(24)29)20(28)13-14-11-17(23)21-18(12-14)30-9-10-31-21/h3-6,11-12H,2,7-10,13H2,1H3,(H2,24,29)(H,25,27).
What are the key properties of 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide?
4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide has a molecular weight of 445.90 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide is sourced from PubChem (CID 31412301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).