[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C21H21ClN2O6 — CID 2535645

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21ClN2O6/c22-16-6-4-15(5-7-16)21(27)23-9-1-2-20(26)28-12-19(25)24-11-14-3-8-17-18(10-14)30-13-29-17/h3-8,10H,1-2,9,11-13H2,(H,23,27)(H,24,25)
InChIKeyGWKSMLBBSKSKPF-UHFFFAOYSA-N
MW432.86 g/mol
LogP2.44
Rot. Bonds9

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 2535645) has the molecular formula C21H21ClN2O6 and a molecular weight of 432.86 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID2535645
Molecular FormulaC21H21ClN2O6
Molecular Weight432.86 g/mol
Exact Mass432.11
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21ClN2O6/c22-16-6-4-15(5-7-16)21(27)23-9-1-2-20(26)28-12-19(25)24-11-14-3-8-17-18(10-14)30-13-29-17/h3-8,10H,1-2,9,11-13H2,(H,23,27)(H,24,25)
InChIKeyGWKSMLBBSKSKPF-UHFFFAOYSA-N
XLogP2.44
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4785230
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882991
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3347038
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061630
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-4-chlorobenzamide
CID 17397418
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 2535645) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is GWKSMLBBSKSKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6/c22-16-6-4-15(5-7-16)21(27)23-9-1-2-20(26)28-12-19(25)24-11-14-3-8-17-18(10-14)30-13-29-17/h3-8,10H,1-2,9,11-13H2,(H,23,27)(H,24,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 432.86 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 2535645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).