N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide

C21H25N5O5 — CID 655665

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)cc1OC
InChIInChI=1S/C21H25N5O5/c1-28-16-9-8-14(12-18(16)30-3)10-11-22-19(27)13-26-24-21(23-25-26)15-6-5-7-17(29-2)20(15)31-4/h5-9,12H,10-11,13H2,1-4H3,(H,22,27)
InChIKeyJBRSJNCVBRYYHA-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.73
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide (PubChem CID 655665) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide
PubChem CID655665
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)cc1OC
InChIInChI=1S/C21H25N5O5/c1-28-16-9-8-14(12-18(16)30-3)10-11-22-19(27)13-26-24-21(23-25-26)15-6-5-7-17(29-2)20(15)31-4/h5-9,12H,10-11,13H2,1-4H3,(H,22,27)
InChIKeyJBRSJNCVBRYYHA-UHFFFAOYSA-N
XLogP1.73
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.73
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-[cyclohexyl-[2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
CID 53347995
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
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-phenyl-tetrazol-2-yl)-acetamide
CID 648011
2-[5-(3,4-Diethoxy-phenyl)-tetrazol-2-yl]-N-(4-fluoro-benzyl)-acetamide
CID 654571

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide (CID 655665) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide is COc1ccc(CCNC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide?
The InChIKey is JBRSJNCVBRYYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-28-16-9-8-14(12-18(16)30-3)10-11-22-19(27)13-26-24-21(23-25-26)15-6-5-7-17(29-2)20(15)31-4/h5-9,12H,10-11,13H2,1-4H3,(H,22,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide has a molecular weight of 427.46 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2,3-dimethoxyphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 655665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).