N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide

C19H19N5O4 — CID 36657784

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1cccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCCO4)n2)c1
InChIInChI=1S/C19H19N5O4/c1-26-15-5-2-4-13(10-15)19-21-23-24(22-19)12-18(25)20-14-6-7-16-17(11-14)28-9-3-8-27-16/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,20,25)
InChIKeyKVWCVCJMZPIGJQ-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.15
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide (PubChem CID 36657784) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
PubChem CID36657784
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1cccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCCO4)n2)c1
InChIInChI=1S/C19H19N5O4/c1-26-15-5-2-4-13(10-15)19-21-23-24(22-19)12-18(25)20-14-6-7-16-17(11-14)28-9-3-8-27-16/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,20,25)
InChIKeyKVWCVCJMZPIGJQ-UHFFFAOYSA-N
XLogP2.15
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 55322701
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-3-yltetrazol-2-yl)acetamide
CID 860932
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
CID 46970444
N-(4-ethoxyphenyl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
CID 3184375
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 26676812
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1373528
N-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 1265779
N-(1,3-benzodioxol-5-yl)-2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 8768217
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(3-methoxyphenyl)tetrazol-2-yl]ethanone
CID 41176677
2-[5-(2-acetamidophenyl)tetrazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 3192798
N-(3,5-dimethoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508187
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4314806

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide (CID 36657784) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide is COc1cccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCCO4)n2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide?
The InChIKey is KVWCVCJMZPIGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-26-15-5-2-4-13(10-15)19-21-23-24(22-19)12-18(25)20-14-6-7-16-17(11-14)28-9-3-8-27-16/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,20,25).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide has a molecular weight of 381.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 36657784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).