1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine

C18H20N10O2 — CID 4727007

IUPAC1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine
SMILESCOc1cc(CNn2nnnc2N)ccc1OCc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C18H20N10O2/c1-12-3-6-14(7-4-12)27-17(21-23-25-27)11-30-15-8-5-13(9-16(15)29-2)10-20-28-18(19)22-24-26-28/h3-9,20H,10-11H2,1-2H3,(H2,19,22,26)
InChIKeyZKOCCKYCKQSRRF-UHFFFAOYSA-N
MW408.43 g/mol
LogP0.87
Rot. Bonds8

About 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine

1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine (PubChem CID 4727007) has the molecular formula C18H20N10O2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine.

Molecular Properties

Compound Name1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine
PubChem CID4727007
Molecular FormulaC18H20N10O2
Molecular Weight408.43 g/mol
Exact Mass408.18
IUPAC Name1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine
SMILESCOc1cc(CNn2nnnc2N)ccc1OCc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C18H20N10O2/c1-12-3-6-14(7-4-12)27-17(21-23-25-27)11-30-15-8-5-13(9-16(15)29-2)10-20-28-18(19)22-24-26-28/h3-9,20H,10-11H2,1-2H3,(H2,19,22,26)
InChIKeyZKOCCKYCKQSRRF-UHFFFAOYSA-N
XLogP0.87
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17333348
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine
CID 4724822
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333359
1-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 4725530
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]octan-1-amine;hydrochloride
CID 17333385
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]-1-phenylethanamine;hydrochloride
CID 17333338
[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium
CID 8638419
2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17333414
1-N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 66544134
1-N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]tetrazole-1,5-diamine
CID 4727415

Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine?
The IUPAC name of 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine (CID 4727007) is 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine.
What is the SMILES notation for 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine?
The canonical SMILES for 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine is COc1cc(CNn2nnnc2N)ccc1OCc1nnnn1-c1ccc(C)cc1.
What is the InChIKey of 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine?
The InChIKey is ZKOCCKYCKQSRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N10O2/c1-12-3-6-14(7-4-12)27-17(21-23-25-27)11-30-15-8-5-13(9-16(15)29-2)10-20-28-18(19)22-24-26-28/h3-9,20H,10-11H2,1-2H3,(H2,19,22,26).
What are the key properties of 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine?
1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine has a molecular weight of 408.43 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine is sourced from PubChem (CID 4727007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).