N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

C19H18N2O5 — CID 119618941

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
SMILESNc1cc2c(cc1NC(=O)C1CC1c1ccc3c(c1)OCCO3)OCO2
InChIInChI=1S/C19H18N2O5/c20-13-7-17-18(26-9-25-17)8-14(13)21-19(22)12-6-11(12)10-1-2-15-16(5-10)24-4-3-23-15/h1-2,5,7-8,11-12H,3-4,6,9,20H2,(H,21,22)
InChIKeyDOKWEUXECCRIRQ-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.51
Rot. Bonds3

About N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (PubChem CID 119618941) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
PubChem CID119618941
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
SMILESNc1cc2c(cc1NC(=O)C1CC1c1ccc3c(c1)OCCO3)OCO2
InChIInChI=1S/C19H18N2O5/c20-13-7-17-18(26-9-25-17)8-14(13)21-19(22)12-6-11(12)10-1-2-15-16(5-10)24-4-3-23-15/h1-2,5,7-8,11-12H,3-4,6,9,20H2,(H,21,22)
InChIKeyDOKWEUXECCRIRQ-UHFFFAOYSA-N
XLogP2.51
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 119422715
N-(2-amino-5-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;hydrochloride
CID 119421668
trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 124588385
cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564771
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 96564617
cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564797
N-(3-amino-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;hydrochloride
CID 119420322
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
cis-(1R,2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564776
(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 119372319
N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide
CID 114824227

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (CID 119618941) is N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is Nc1cc2c(cc1NC(=O)C1CC1c1ccc3c(c1)OCCO3)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
The InChIKey is DOKWEUXECCRIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c20-13-7-17-18(26-9-25-17)8-14(13)21-19(22)12-6-11(12)10-1-2-15-16(5-10)24-4-3-23-15/h1-2,5,7-8,11-12H,3-4,6,9,20H2,(H,21,22).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide has a molecular weight of 354.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 119618941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).