N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide

C19H19N5O5 — CID 1373933

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C19H19N5O5/c1-26-14-6-4-13(8-16(14)27-2)19-21-23-24(22-19)10-18(25)20-9-12-3-5-15-17(7-12)29-11-28-15/h3-8H,9-11H2,1-2H3,(H,20,25)
InChIKeyNEFAGAXBYAQBGJ-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.40
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide (PubChem CID 1373933) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
PubChem CID1373933
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C19H19N5O5/c1-26-14-6-4-13(8-16(14)27-2)19-21-23-24(22-19)10-18(25)20-9-12-3-5-15-17(7-12)29-11-28-15/h3-8H,9-11H2,1-2H3,(H,20,25)
InChIKeyNEFAGAXBYAQBGJ-UHFFFAOYSA-N
XLogP1.40
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-Cyclopentyl-2-(cyclopentyl-{2-[5-(3,4-dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-amino)-propionamide
CID 649690
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide
CID 650573
Cjd-hdl-113-2
CID 53262912
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-propan-2-ylpropanamide
CID 53347943
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]acetamide
CID 53347981
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopropylpropanamide
CID 53347986
2-[[2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]-(oxan-4-yl)amino]-N-cyclopentylpropanamide
CID 53377432
2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
CID 53377445
CID 53393835
CID 53393835
2-(5-Benzo[1,3]dioxol-5-yl-tetrazol-2-yl)-N-(3-fluoro-4-methyl-phenyl)-acetamide
CID 1080291
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-phenyl-tetrazol-2-yl)-acetamide
CID 648011
N-Benzo[1,3]dioxol-5-ylmethyl-N-[(3-methyl-butylcarbamoyl)-methyl]-2-(5-thiophen-2-yl-tetrazol-2-yl)-acetamide
CID 650873

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide (CID 1373933) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide is COc1ccc(-c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide?
The InChIKey is NEFAGAXBYAQBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-26-14-6-4-13(8-16(14)27-2)19-21-23-24(22-19)10-18(25)20-9-12-3-5-15-17(7-12)29-11-28-15/h3-8H,9-11H2,1-2H3,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide has a molecular weight of 397.39 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 1373933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).