N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide

C25H25NO4 — CID 5214902

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H25NO4/c1-28-21-11-8-19(9-12-21)25(27)26-22(16-18-6-3-2-4-7-18)20-10-13-23-24(17-20)30-15-5-14-29-23/h2-4,6-13,17,22H,5,14-16H2,1H3,(H,26,27)
InChIKeyHWUBYWIGFQREQM-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.57
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide (PubChem CID 5214902) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
PubChem CID5214902
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H25NO4/c1-28-21-11-8-19(9-12-21)25(27)26-22(16-18-6-3-2-4-7-18)20-10-13-23-24(17-20)30-15-5-14-29-23/h2-4,6-13,17,22H,5,14-16H2,1H3,(H,26,27)
InChIKeyHWUBYWIGFQREQM-UHFFFAOYSA-N
XLogP4.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
CID 56728576
5-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-methoxybenzamide
CID 56728485
methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728594
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]thiophene-2-carboxamide
CID 3662450
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide
CID 56728490
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 55398886
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 56728618
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-4-fluorobenzamide
CID 4318672
N-[2-(3-methoxyphenyl)-1-(4-methoxyphenyl)ethyl]-2-phenylacetamide
CID 143753176

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide (CID 5214902) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide?
The InChIKey is HWUBYWIGFQREQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-28-21-11-8-19(9-12-21)25(27)26-22(16-18-6-3-2-4-7-18)20-10-13-23-24(17-20)30-15-5-14-29-23/h2-4,6-13,17,22H,5,14-16H2,1H3,(H,26,27).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide has a molecular weight of 403.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide is sourced from PubChem (CID 5214902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).