3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide

C24H20N2O4 — CID 86953978

IUPAC3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide
SMILESN#Cc1ccc(OCc2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1
InChIInChI=1S/C24H20N2O4/c25-15-17-5-8-21(9-6-17)30-16-18-3-1-4-19(13-18)24(27)26-20-7-10-22-23(14-20)29-12-2-11-28-22/h1,3-10,13-14H,2,11-12,16H2,(H,26,27)
InChIKeyDELWEKDFOYDSJL-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.55
Rot. Bonds5

About 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide

3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide (PubChem CID 86953978) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide.

Molecular Properties

Compound Name3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide
PubChem CID86953978
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide
SMILESN#Cc1ccc(OCc2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1
InChIInChI=1S/C24H20N2O4/c25-15-17-5-8-21(9-6-17)30-16-18-3-1-4-19(13-18)24(27)26-20-7-10-22-23(14-20)29-12-2-11-28-22/h1,3-10,13-14H,2,11-12,16H2,(H,26,27)
InChIKeyDELWEKDFOYDSJL-UHFFFAOYSA-N
XLogP4.55
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 43333468
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
3-[(4-cyanophenoxy)methyl]-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111539373
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057769
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9453652
3-[(2-chlorophenyl)methoxy]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 30155589
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 31184797
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)benzamide
CID 26070602
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide?
The IUPAC name of 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide (CID 86953978) is 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide.
What is the SMILES notation for 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide?
The canonical SMILES for 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide is N#Cc1ccc(OCc2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1.
What is the InChIKey of 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide?
The InChIKey is DELWEKDFOYDSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c25-15-17-5-8-21(9-6-17)30-16-18-3-1-4-19(13-18)24(27)26-20-7-10-22-23(14-20)29-12-2-11-28-22/h1,3-10,13-14H,2,11-12,16H2,(H,26,27).
What are the key properties of 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide?
3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide has a molecular weight of 400.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide is sourced from PubChem (CID 86953978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).