methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate

C25H26N6O2 — CID 23823972

IUPACmethyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1C(NCc1cccc(CN)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H26N6O2/c1-33-23(32)17-31-25(28-29-30-31)24(27-16-19-7-5-6-18(14-19)15-26)22-12-10-21(11-13-22)20-8-3-2-4-9-20/h2-14,24,27H,15-17,26H2,1H3
InChIKeyMJMNINKKZYYRFV-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.85
Rot. Bonds9

About methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate

methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate (PubChem CID 23823972) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate
PubChem CID23823972
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Namemethyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1C(NCc1cccc(CN)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H26N6O2/c1-33-23(32)17-31-25(28-29-30-31)24(27-16-19-7-5-6-18(14-19)15-26)22-12-10-21(11-13-22)20-8-3-2-4-9-20/h2-14,24,27H,15-17,26H2,1H3
InChIKeyMJMNINKKZYYRFV-UHFFFAOYSA-N
XLogP2.85
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate (CID 23823972) is methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1C(NCc1cccc(CN)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate?
The InChIKey is MJMNINKKZYYRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-33-23(32)17-31-25(28-29-30-31)24(27-16-19-7-5-6-18(14-19)15-26)22-12-10-21(11-13-22)20-8-3-2-4-9-20/h2-14,24,27H,15-17,26H2,1H3.
What are the key properties of methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate?
methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate has a molecular weight of 442.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 23823972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).