ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate

C26H25N5O4 — CID 3109937

IUPACethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate
SMILESCCOC(=O)CNC(c1ccc2c(c1)OCO2)c1nnnn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N5O4/c1-2-33-23(32)16-27-24(20-13-14-21-22(15-20)35-17-34-21)26-28-29-30-31(26)25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,24-25,27H,2,16-17H2,1H3
InChIKeyOUBGOUVKKJQCNH-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.28
Rot. Bonds9

About ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate

ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate (PubChem CID 3109937) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate
PubChem CID3109937
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Nameethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate
SMILESCCOC(=O)CNC(c1ccc2c(c1)OCO2)c1nnnn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N5O4/c1-2-33-23(32)16-27-24(20-13-14-21-22(15-20)35-17-34-21)26-28-29-30-31(26)25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,24-25,27H,2,16-17H2,1H3
InChIKeyOUBGOUVKKJQCNH-UHFFFAOYSA-N
XLogP3.28
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate
CID 7329912
1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 3600734
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
ethyl 2-(1-phenylpropylamino)acetate
CID 60811471
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23822118
ethyl 2-[[phenyl(pyridin-2-yl)methyl]amino]acetate
CID 60681847
ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 23819263
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate
CID 7242064
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7361437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate (CID 3109937) is ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate is CCOC(=O)CNC(c1ccc2c(c1)OCO2)c1nnnn1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate?
The InChIKey is OUBGOUVKKJQCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-2-33-23(32)16-27-24(20-13-14-21-22(15-20)35-17-34-21)26-28-29-30-31(26)25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,24-25,27H,2,16-17H2,1H3.
What are the key properties of ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate?
ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate has a molecular weight of 471.52 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate is sourced from PubChem (CID 3109937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).