4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid

C18H25N3O5 — CID 52996810

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
SMILESCN1CCN(CC(CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)O)CC1
InChIInChI=1S/C18H25N3O5/c1-20-4-6-21(7-5-20)12-13(18(23)24)10-17(22)19-14-2-3-15-16(11-14)26-9-8-25-15/h2-3,11,13H,4-10,12H2,1H3,(H,19,22)(H,23,24)
InChIKeyGSFNDNOFPOLJHT-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.73
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid (PubChem CID 52996810) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
PubChem CID52996810
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
SMILESCN1CCN(CC(CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)O)CC1
InChIInChI=1S/C18H25N3O5/c1-20-4-6-21(7-5-20)12-13(18(23)24)10-17(22)19-14-2-3-15-16(11-14)26-9-8-25-15/h2-3,11,13H,4-10,12H2,1H3,(H,19,22)(H,23,24)
InChIKeyGSFNDNOFPOLJHT-UHFFFAOYSA-N
XLogP0.73
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369049
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95390853
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388581
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 95391850
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 95391849
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
CID 110343242
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969590
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110863362
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid (CID 52996810) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid is CN1CCN(CC(CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)O)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
The InChIKey is GSFNDNOFPOLJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-20-4-6-21(7-5-20)12-13(18(23)24)10-17(22)19-14-2-3-15-16(11-14)26-9-8-25-15/h2-3,11,13H,4-10,12H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid has a molecular weight of 363.41 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 52996810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).