[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium

C21H28N5O2+ — CID 8638419

IUPAC[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium
SMILESCOc1cc(C[NH2+]CC(C)C)ccc1OCc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C21H27N5O2/c1-15(2)12-22-13-17-7-10-19(20(11-17)27-4)28-14-21-23-24-25-26(21)18-8-5-16(3)6-9-18/h5-11,15,22H,12-14H2,1-4H3/p+1
InChIKeyXXPYZCFSHNCBMF-UHFFFAOYSA-O
MW382.49 g/mol
LogP2.28
Rot. Bonds9

About [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium

[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium (PubChem CID 8638419) has the molecular formula C21H28N5O2+ and a molecular weight of 382.49 g/mol. Its IUPAC name is [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium.

Molecular Properties

Compound Name[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium
PubChem CID8638419
Molecular FormulaC21H28N5O2+
Molecular Weight382.49 g/mol
Exact Mass382.22
IUPAC Name[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium
SMILESCOc1cc(C[NH2+]CC(C)C)ccc1OCc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C21H27N5O2/c1-15(2)12-22-13-17-7-10-19(20(11-17)27-4)28-14-21-23-24-25-26(21)18-8-5-16(3)6-9-18/h5-11,15,22H,12-14H2,1-4H3/p+1
InChIKeyXXPYZCFSHNCBMF-UHFFFAOYSA-O
XLogP2.28
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium with MolForge

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Related Compounds

ethyl-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]azanium
CID 8638413
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine
CID 4724822
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17333348
1-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17333347
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17333338
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17333385
1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 4727007
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333359
2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17333414
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495
(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639643

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium?
The IUPAC name of [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium (CID 8638419) is [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium.
What is the SMILES notation for [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium?
The canonical SMILES for [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium is COc1cc(C[NH2+]CC(C)C)ccc1OCc1nnnn1-c1ccc(C)cc1.
What is the InChIKey of [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium?
The InChIKey is XXPYZCFSHNCBMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N5O2/c1-15(2)12-22-13-17-7-10-19(20(11-17)27-4)28-14-21-23-24-25-26(21)18-8-5-16(3)6-9-18/h5-11,15,22H,12-14H2,1-4H3/p+1.
What are the key properties of [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium?
[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium has a molecular weight of 382.49 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium is sourced from PubChem (CID 8638419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).