7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide

C17H13ClFN3O3 — CID 47037719

IUPAC7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H13ClFN3O3/c18-12-6-10(7-15-16(12)25-9-24-15)17(23)22-5-4-21-14-3-1-2-13(19)11(14)8-20/h1-3,6-7,21H,4-5,9H2,(H,22,23)
InChIKeyUUHAVMGKHQLZRO-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.92
Rot. Bonds5

About 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 47037719) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID47037719
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Name7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H13ClFN3O3/c18-12-6-10(7-15-16(12)25-9-24-15)17(23)22-5-4-21-14-3-1-2-13(19)11(14)8-20/h1-3,6-7,21H,4-5,9H2,(H,22,23)
InChIKeyUUHAVMGKHQLZRO-UHFFFAOYSA-N
XLogP2.92
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 24549850
N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739
7-chloro-N'-(2-fluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 9427736
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
CID 43580238
2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 55843475
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 33248256
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 26700464
7-chloro-N-(3-indol-1-ylpropyl)-1,3-benzodioxole-5-carboxamide
CID 24554019
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 47037719) is 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide is N#Cc1c(F)cccc1NCCNC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UUHAVMGKHQLZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c18-12-6-10(7-15-16(12)25-9-24-15)17(23)22-5-4-21-14-3-1-2-13(19)11(14)8-20/h1-3,6-7,21H,4-5,9H2,(H,22,23).
What are the key properties of 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 361.76 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 47037719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).