[4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride

C21H26ClN5O3 — CID 19976980

IUPAC[4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride
SMILESCC(C)(C)C(=O)Oc1ccc(-c2nnn(Cc3ccc(OCCN)cc3)n2)cc1.Cl
InChIInChI=1S/C21H25N5O3.ClH/c1-21(2,3)20(27)29-18-10-6-16(7-11-18)19-23-25-26(24-19)14-15-4-8-17(9-5-15)28-13-12-22;/h4-11H,12-14,22H2,1-3H3;1H
InChIKeyGLADGIJSOACTCU-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.10
Rot. Bonds7

About [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride

[4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride (PubChem CID 19976980) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Name[4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride
PubChem CID19976980
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name[4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride
SMILESCC(C)(C)C(=O)Oc1ccc(-c2nnn(Cc3ccc(OCCN)cc3)n2)cc1.Cl
InChIInChI=1S/C21H25N5O3.ClH/c1-21(2,3)20(27)29-18-10-6-16(7-11-18)19-23-25-26(24-19)14-15-4-8-17(9-5-15)28-13-12-22;/h4-11H,12-14,22H2,1-3H3;1H
InChIKeyGLADGIJSOACTCU-UHFFFAOYSA-N
XLogP3.10
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
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
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CID 67708598
4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid
CID 19977036
2-[2-(4-tert-butylphenoxy)ethyl]-5-(4-chlorophenyl)tetrazole
CID 2526533
[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
CID 102108808
2-[5-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]phenyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 1448588
5-(4-bromophenyl)-2-[(4-tert-butylphenyl)methyl]tetrazole
CID 7490330
5-(4-butoxyphenyl)-2-[(2,6-dichlorophenyl)methyl]tetrazole
CID 3166741
tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine
CID 159627953
4-[[5-(4-aminophenyl)tetrazol-2-yl]methyl]-N-hydroxybenzamide
CID 135357638
1-piperidin-1-yl-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
CID 3170932
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride (CID 19976980) is [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride is CC(C)(C)C(=O)Oc1ccc(-c2nnn(Cc3ccc(OCCN)cc3)n2)cc1.Cl.
What is the InChIKey of [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride?
The InChIKey is GLADGIJSOACTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.ClH/c1-21(2,3)20(27)29-18-10-6-16(7-11-18)19-23-25-26(24-19)14-15-4-8-17(9-5-15)28-13-12-22;/h4-11H,12-14,22H2,1-3H3;1H.
What are the key properties of [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride?
[4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 431.92 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 19976980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).