5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid

C21H21N3O6 — CID 5348377

IUPAC5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid
SMILESC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C21H21N3O6/c1-13(23-24-21(28)15-7-10-17-18(11-15)30-12-29-17)14-5-8-16(9-6-14)22-19(25)3-2-4-20(26)27/h5-11H,2-4,12H2,1H3,(H,22,25)(H,24,28)(H,26,27)/b23-13+
InChIKeyPMQDWERNWXTNKR-YDZHTSKRSA-N
MW411.41 g/mol
LogP2.76
Rot. Bonds8

About 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid

5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid (PubChem CID 5348377) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid
PubChem CID5348377
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid
SMILESC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C21H21N3O6/c1-13(23-24-21(28)15-7-10-17-18(11-15)30-12-29-17)14-5-8-16(9-6-14)22-19(25)3-2-4-20(26)27/h5-11H,2-4,12H2,1H3,(H,22,25)(H,24,28)(H,26,27)/b23-13+
InChIKeyPMQDWERNWXTNKR-YDZHTSKRSA-N
XLogP2.76
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-{(1E)-[4-(dimethylamino)phenyl]methylene}-1,3-benzodioxole-5-carbohydrazide
CID 6870699
Methylenedioxybenzoyl ethyl PABA
CID 785868
N-Benzo[1,3]dioxol-5-yl-3-[(4-methoxy-benzoyl)-hydrazono]-butyramide
CID 9627967
N-(4-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 788810
N-{3-[N-(1,3-benzodioxol-5-ylcarbonyl)ethanehydrazonoyl]phenyl}-2,2-dimethylpropanamide
CID 5455229
Methyl 4-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 876555
Benzo[1,3]dioxole-5-carboxylic acid (3-propionylamino-phenyl)-amide
CID 647324
N-[3-(butyrylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 649298
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2101615
N-[3-(pentanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2207694
N-{4-[N-(1,3-benzodioxol-5-ylcarbonyl)ethanehydrazonoyl]phenyl}-2,2,2-trifluoroacetamide
CID 5348230
N-[m-(6-methoxy-3-pyridazinyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
CID 7593500

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid (CID 5348377) is 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid is C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid?
The InChIKey is PMQDWERNWXTNKR-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-13(23-24-21(28)15-7-10-17-18(11-15)30-12-29-17)14-5-8-16(9-6-14)22-19(25)3-2-4-20(26)27/h5-11H,2-4,12H2,1H3,(H,22,25)(H,24,28)(H,26,27)/b23-13+.
What are the key properties of 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid?
5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid has a molecular weight of 411.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 5348377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).