N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C25H24N2O4 — CID 18278681

IUPACN-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H24N2O4/c28-24(19-11-12-22-23(17-19)31-16-6-15-30-22)27-21-10-5-4-9-20(21)25(29)26-14-13-18-7-2-1-3-8-18/h1-5,7-12,17H,6,13-16H2,(H,26,29)(H,27,28)
InChIKeyLJKAEIWNHKOXMR-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.07
Rot. Bonds6

About N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 18278681) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID18278681
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC NameN-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H24N2O4/c28-24(19-11-12-22-23(17-19)31-16-6-15-30-22)27-21-10-5-4-9-20(21)25(29)26-14-13-18-7-2-1-3-8-18/h1-5,7-12,17H,6,13-16H2,(H,26,29)(H,27,28)
InChIKeyLJKAEIWNHKOXMR-UHFFFAOYSA-N
XLogP4.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-[2-(propylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 6457856
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
3-benzamido-4-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 46410067
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2-phenylethyl)benzamide
CID 16574742
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46542044
methyl 4-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178238
N-[2-(2-phenylethylcarbamoyl)phenyl]furan-3-carboxamide
CID 18102051
4-chloro-3-(dimethylsulfamoyl)-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 29441571
2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 2193182
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
CID 16601012
4-(benzenesulfonamido)-3-chloro-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 43915504

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 18278681) is N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is LJKAEIWNHKOXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-24(19-11-12-22-23(17-19)31-16-6-15-30-22)27-21-10-5-4-9-20(21)25(29)26-14-13-18-7-2-1-3-8-18/h1-5,7-12,17H,6,13-16H2,(H,26,29)(H,27,28).
What are the key properties of N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 18278681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).