trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

C19H16N2O3 — CID 124588385

IUPACtrans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
SMILESN#Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N2O3/c20-11-13-3-1-2-4-16(13)21-19(22)15-10-14(15)12-5-6-17-18(9-12)24-8-7-23-17/h1-6,9,14-15H,7-8,10H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyZDZPAQBLLHRJEA-LSDHHAIUSA-N
MW320.35 g/mol
LogP3.07
Rot. Bonds3

About trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (PubChem CID 124588385) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
PubChem CID124588385
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Nametrans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
SMILESN#Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N2O3/c20-11-13-3-1-2-4-16(13)21-19(22)15-10-14(15)12-5-6-17-18(9-12)24-8-7-23-17/h1-6,9,14-15H,7-8,10H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyZDZPAQBLLHRJEA-LSDHHAIUSA-N
XLogP3.07
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide with MolForge

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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-cyanophenyl)-2-phenylcyclopropane-1-carboxamide
CID 3093789
cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564797
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 119618941
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-(1R,2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564776
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
N-(2-amino-5-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;hydrochloride
CID 119421668
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602
(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 119372319

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (CID 124588385) is trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is N#Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
The InChIKey is ZDZPAQBLLHRJEA-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H16N2O3/c20-11-13-3-1-2-4-16(13)21-19(22)15-10-14(15)12-5-6-17-18(9-12)24-8-7-23-17/h1-6,9,14-15H,7-8,10H2,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide has a molecular weight of 320.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 124588385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).