N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide

C29H24FN3O5 — CID 42727551

IUPACN-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCN(C(=O)Nc1ccccc1F)c1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H24FN3O5/c30-24-8-4-5-9-25(24)32-29(35)33(21-11-13-23(14-12-21)38-22-6-2-1-3-7-22)17-16-31-28(34)20-10-15-26-27(18-20)37-19-36-26/h1-15,18H,16-17,19H2,(H,31,34)(H,32,35)
InChIKeyYOKVZHILEFIGFC-UHFFFAOYSA-N
MW513.53 g/mol
LogP5.82
Rot. Bonds8

About N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42727551) has the molecular formula C29H24FN3O5 and a molecular weight of 513.53 g/mol. Its IUPAC name is N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42727551
Molecular FormulaC29H24FN3O5
Molecular Weight513.53 g/mol
Exact Mass513.17
IUPAC NameN-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCN(C(=O)Nc1ccccc1F)c1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H24FN3O5/c30-24-8-4-5-9-25(24)32-29(35)33(21-11-13-23(14-12-21)38-22-6-2-1-3-7-22)17-16-31-28(34)20-10-15-26-27(18-20)37-19-36-26/h1-15,18H,16-17,19H2,(H,31,34)(H,32,35)
InChIKeyYOKVZHILEFIGFC-UHFFFAOYSA-N
XLogP5.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]pentanamide
CID 42726504
1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
CID 42725951
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3,5,5-trimethylhexanamide
CID 42725908
N-[2-(N-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 25395257
2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42707024
N-(2-fluorophenyl)-4-phenoxybenzamide
CID 7915018
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726194
N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide
CID 42708263
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42708779

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 42727551) is N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCN(C(=O)Nc1ccccc1F)c1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YOKVZHILEFIGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O5/c30-24-8-4-5-9-25(24)32-29(35)33(21-11-13-23(14-12-21)38-22-6-2-1-3-7-22)17-16-31-28(34)20-10-15-26-27(18-20)37-19-36-26/h1-15,18H,16-17,19H2,(H,31,34)(H,32,35).
What are the key properties of N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 513.53 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42727551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).