4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid

C22H25N5O4 — CID 19977036

IUPAC4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCN(C)c1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C22H25N5O4/c1-22(2,3)21(30)31-18-11-10-16(12-17(18)26(4)5)19-23-25-27(24-19)13-14-6-8-15(9-7-14)20(28)29/h6-12H,13H2,1-5H3,(H,28,29)
InChIKeyWGEUPUMAMDWTOM-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.10
Rot. Bonds6

About 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid

4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 19977036) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID19977036
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCN(C)c1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C22H25N5O4/c1-22(2,3)21(30)31-18-11-10-16(12-17(18)26(4)5)19-23-25-27(24-19)13-14-6-8-15(9-7-14)20(28)29/h6-12H,13H2,1-5H3,(H,28,29)
InChIKeyWGEUPUMAMDWTOM-UHFFFAOYSA-N
XLogP3.10
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
CID 19977006
[4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride
CID 19976980
(2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67708598
3-(dimethylamino)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541850
4-[[5-[3-(5-benzyl-1,3,4-oxadiazol-2-yl)phenyl]tetrazol-2-yl]methyl]benzoic acid
CID 68976947
2-[(4-chlorophenyl)methyl]-5-(3-ethoxy-4-methoxyphenyl)tetrazole
CID 19798533
4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid
CID 68979337
3,5-dimethoxy-4-methyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46652930
3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
CID 53429691
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
CID 174180006
5-(4-bromophenyl)-2-[(4-tert-butylphenyl)methyl]tetrazole
CID 7490330
3-(difluoromethoxy)-4-methoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46491518

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid (CID 19977036) is 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid is CN(C)c1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is WGEUPUMAMDWTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-22(2,3)21(30)31-18-11-10-16(12-17(18)26(4)5)19-23-25-27(24-19)13-14-6-8-15(9-7-14)20(28)29/h6-12H,13H2,1-5H3,(H,28,29).
What are the key properties of 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 423.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 19977036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).