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

C28H31NO5 — CID 56728576

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
SMILESCCc1cc(OC)c(OC)cc1C(=O)NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C28H31NO5/c1-4-20-16-25(31-2)26(32-3)18-22(20)28(30)29-23(15-19-9-6-5-7-10-19)21-11-12-24-27(17-21)34-14-8-13-33-24/h5-7,9-12,16-18,23H,4,8,13-15H2,1-3H3,(H,29,30)
InChIKeyBZOZTHTWAPYXHR-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.14
Rot. Bonds8

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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide (PubChem CID 56728576) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
PubChem CID56728576
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
SMILESCCc1cc(OC)c(OC)cc1C(=O)NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C28H31NO5/c1-4-20-16-25(31-2)26(32-3)18-22(20)28(30)29-23(15-19-9-6-5-7-10-19)21-11-12-24-27(17-21)34-14-8-13-33-24/h5-7,9-12,16-18,23H,4,8,13-15H2,1-3H3,(H,29,30)
InChIKeyBZOZTHTWAPYXHR-UHFFFAOYSA-N
XLogP5.14
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide with MolForge

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Related Compounds

5-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-methoxybenzamide
CID 56728485
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
2-ethyl-4,5-dimethoxy-N-(1-phenylpropyl)benzamide
CID 56728765
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide
CID 56728490
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-2-fluorobenzamide
CID 171987201
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]thiophene-2-carboxamide
CID 3662450
2-chloro-N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]benzamide
CID 171987202
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 56728618
5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide
CID 56728526
methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728594
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)-2-phenylethyl]benzenesulfonamide
CID 56728493

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide (CID 56728576) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide is CCc1cc(OC)c(OC)cc1C(=O)NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide?
The InChIKey is BZOZTHTWAPYXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-4-20-16-25(31-2)26(32-3)18-22(20)28(30)29-23(15-19-9-6-5-7-10-19)21-11-12-24-27(17-21)34-14-8-13-33-24/h5-7,9-12,16-18,23H,4,8,13-15H2,1-3H3,(H,29,30).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide has a molecular weight of 461.56 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-ethyl-4,5-dimethoxybenzamide is sourced from PubChem (CID 56728576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).