[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate

C25H26N6O2 — CID 19791855

IUPAC[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1OC(C)=O
InChIInChI=1S/C25H26N6O2/c1-3-4-16-31(25-23(33-18(2)32)10-7-15-26-25)17-19-11-13-20(14-12-19)21-8-5-6-9-22(21)24-27-29-30-28-24/h5-15H,3-4,16-17H2,1-2H3,(H,27,28,29,30)
InChIKeyQCNCNMYLTRTMBM-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.66
Rot. Bonds9

About [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate

[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate (PubChem CID 19791855) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate
PubChem CID19791855
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1OC(C)=O
InChIInChI=1S/C25H26N6O2/c1-3-4-16-31(25-23(33-18(2)32)10-7-15-26-25)17-19-11-13-20(14-12-19)21-8-5-6-9-22(21)24-27-29-30-28-24/h5-15H,3-4,16-17H2,1-2H3,(H,27,28,29,30)
InChIKeyQCNCNMYLTRTMBM-UHFFFAOYSA-N
XLogP4.66
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate?
The IUPAC name of [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate (CID 19791855) is [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate.
What is the SMILES notation for [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate?
The canonical SMILES for [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1OC(C)=O.
What is the InChIKey of [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate?
The InChIKey is QCNCNMYLTRTMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-3-4-16-31(25-23(33-18(2)32)10-7-15-26-25)17-19-11-13-20(14-12-19)21-8-5-6-9-22(21)24-27-29-30-28-24/h5-15H,3-4,16-17H2,1-2H3,(H,27,28,29,30).
What are the key properties of [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate?
[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate has a molecular weight of 442.52 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl] acetate is sourced from PubChem (CID 19791855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).