1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide

C21H21N3O5 — CID 109143830

IUPAC1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
SMILESCC(=O)Nc1cccc(NC(=O)C2CC2C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21N3O5/c1-12(25)22-13-3-2-4-14(9-13)23-20(26)16-11-17(16)21(27)24-15-5-6-18-19(10-15)29-8-7-28-18/h2-6,9-10,16-17H,7-8,11H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyJADHSTPGYISLIP-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.63
Rot. Bonds5

About 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide

1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide (PubChem CID 109143830) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
PubChem CID109143830
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
SMILESCC(=O)Nc1cccc(NC(=O)C2CC2C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21N3O5/c1-12(25)22-13-3-2-4-14(9-13)23-20(26)16-11-17(16)21(27)24-15-5-6-18-19(10-15)29-8-7-28-18/h2-6,9-10,16-17H,7-8,11H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyJADHSTPGYISLIP-UHFFFAOYSA-N
XLogP2.63
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(4-acetylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143802
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3,5-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141800
1-N-(3-chloro-2-methylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143023
1-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143173
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
CID 30795803
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143680
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[(4-fluorophenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136136
trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 11881118

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide (CID 109143830) is 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide is CC(=O)Nc1cccc(NC(=O)C2CC2C(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide?
The InChIKey is JADHSTPGYISLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12(25)22-13-3-2-4-14(9-13)23-20(26)16-11-17(16)21(27)24-15-5-6-18-19(10-15)29-8-7-28-18/h2-6,9-10,16-17H,7-8,11H2,1H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide?
1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide has a molecular weight of 395.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 109143830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).