ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate

C21H23N5O4 — CID 7329912

IUPACethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](c1ccc2c(c1)OCO2)c1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C21H23N5O4/c1-4-28-18(27)11-22-19(15-8-9-16-17(10-15)30-12-29-16)21-23-24-25-26(21)20-13(2)6-5-7-14(20)3/h5-10,19,22H,4,11-12H2,1-3H3/t19-/m0/s1
InChIKeyYDKYWMGRTKVKDJ-IBGZPJMESA-N
MW409.45 g/mol
LogP2.25
Rot. Bonds7

About ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate

ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate (PubChem CID 7329912) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate
PubChem CID7329912
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nameethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](c1ccc2c(c1)OCO2)c1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C21H23N5O4/c1-4-28-18(27)11-22-19(15-8-9-16-17(10-15)30-12-29-16)21-23-24-25-26(21)20-13(2)6-5-7-14(20)3/h5-10,19,22H,4,11-12H2,1-3H3/t19-/m0/s1
InChIKeyYDKYWMGRTKVKDJ-IBGZPJMESA-N
XLogP2.25
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate
CID 3109937
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26374538
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 160595050
methyl 4-[[(1-bromocyclopropyl)methylamino]-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]methyl]-5-methylfuran-2-carboxylate
CID 166395734
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide
CID 167832973
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 3600734
ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate
CID 97246872
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate (CID 7329912) is ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate is CCOC(=O)CN[C@@H](c1ccc2c(c1)OCO2)c1nnnn1-c1c(C)cccc1C.
What is the InChIKey of ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate?
The InChIKey is YDKYWMGRTKVKDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N5O4/c1-4-28-18(27)11-22-19(15-8-9-16-17(10-15)30-12-29-16)21-23-24-25-26(21)20-13(2)6-5-7-14(20)3/h5-10,19,22H,4,11-12H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate?
ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate has a molecular weight of 409.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate is sourced from PubChem (CID 7329912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).