2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate

C20H21ClN8O3 — CID 138576896

IUPAC2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(COc2nc3c(Cl)cccc3n2-c2nnnn2C)n1
InChIInChI=1S/C20H21ClN8O3/c1-12(2)10-32-20(30)23-16-9-4-6-13(22-16)11-31-19-24-17-14(21)7-5-8-15(17)29(19)18-25-26-27-28(18)3/h4-9,12H,10-11H2,1-3H3,(H,22,23,30)
InChIKeyWYTNAHLXRIRFEU-UHFFFAOYSA-N
MW456.89 g/mol
LogP3.38
Rot. Bonds7

About 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate

2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 138576896) has the molecular formula C20H21ClN8O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate
PubChem CID138576896
Molecular FormulaC20H21ClN8O3
Molecular Weight456.89 g/mol
Exact Mass456.14
IUPAC Name2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(COc2nc3c(Cl)cccc3n2-c2nnnn2C)n1
InChIInChI=1S/C20H21ClN8O3/c1-12(2)10-32-20(30)23-16-9-4-6-13(22-16)11-31-19-24-17-14(21)7-5-8-15(17)29(19)18-25-26-27-28(18)3/h4-9,12H,10-11H2,1-3H3,(H,22,23,30)
InChIKeyWYTNAHLXRIRFEU-UHFFFAOYSA-N
XLogP3.38
TPSA121.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate (CID 138576896) is 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate is CC(C)COC(=O)Nc1cccc(COc2nc3c(Cl)cccc3n2-c2nnnn2C)n1.
What is the InChIKey of 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is WYTNAHLXRIRFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O3/c1-12(2)10-32-20(30)23-16-9-4-6-13(22-16)11-31-19-24-17-14(21)7-5-8-15(17)29(19)18-25-26-27-28(18)3/h4-9,12H,10-11H2,1-3H3,(H,22,23,30).
What are the key properties of 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate?
2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 456.89 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 138576896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).