trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide

C22H20N2O6 — CID 11881118

IUPACtrans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
SMILESC=C1[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O6/c1-12-19(21(25)23-13-2-4-15-17(10-13)29-8-6-27-15)20(12)22(26)24-14-3-5-16-18(11-14)30-9-7-28-16/h2-5,10-11,19-20H,1,6-9H2,(H,23,25)(H,24,26)/t19-,20-/m1/s1
InChIKeySNOSXSLMEBRNQD-WOJBJXKFSA-N
MW408.41 g/mol
LogP2.61
Rot. Bonds4

About trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide

trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide (PubChem CID 11881118) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
PubChem CID11881118
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Nametrans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
SMILESC=C1[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O6/c1-12-19(21(25)23-13-2-4-15-17(10-13)29-8-6-27-15)20(12)22(26)24-14-3-5-16-18(11-14)30-9-7-28-16/h2-5,10-11,19-20H,1,6-9H2,(H,23,25)(H,24,26)/t19-,20-/m1/s1
InChIKeySNOSXSLMEBRNQD-WOJBJXKFSA-N
XLogP2.61
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 757856
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90480693
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6926407
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 66031472
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3,5-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141800
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
CID 30795803
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 24698635
N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiane-2-carboxamide
CID 110863351

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide?
The IUPAC name of trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide (CID 11881118) is trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide?
The canonical SMILES for trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide is C=C1[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide?
The InChIKey is SNOSXSLMEBRNQD-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-12-19(21(25)23-13-2-4-15-17(10-13)29-8-6-27-15)20(12)22(26)24-14-3-5-16-18(11-14)30-9-7-28-16/h2-5,10-11,19-20H,1,6-9H2,(H,23,25)(H,24,26)/t19-,20-/m1/s1.
What are the key properties of trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide?
trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide has a molecular weight of 408.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 11881118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).