N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C18H19NO3 — CID 9116001

IUPACN-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19NO3/c20-18(19-10-9-14-5-2-1-3-6-14)15-7-8-16-17(13-15)22-12-4-11-21-16/h1-3,5-8,13H,4,9-12H2,(H,19,20)
InChIKeyYJXZIXCBVKMSJR-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.82
Rot. Bonds4

About N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 9116001) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID9116001
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC NameN-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19NO3/c20-18(19-10-9-14-5-2-1-3-6-14)15-7-8-16-17(13-15)22-12-4-11-21-16/h1-3,5-8,13H,4,9-12H2,(H,19,20)
InChIKeyYJXZIXCBVKMSJR-UHFFFAOYSA-N
XLogP2.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 9116001) is N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is YJXZIXCBVKMSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c20-18(19-10-9-14-5-2-1-3-6-14)15-7-8-16-17(13-15)22-12-4-11-21-16/h1-3,5-8,13H,4,9-12H2,(H,19,20).
What are the key properties of N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 9116001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).