N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide

C21H22N6O4 — CID 45106453

IUPACN-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
SMILESCCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)CN1Cc2ccccc2C1=O
InChIInChI=1S/C21H22N6O4/c1-3-30-18-10-17(27-13-22-24-25-27)19(31-4-2)9-16(18)23-20(28)12-26-11-14-7-5-6-8-15(14)21(26)29/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,28)
InChIKeyJCFPPRLGZGQKKX-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.05
Rot. Bonds8

About N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide

N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide (PubChem CID 45106453) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
PubChem CID45106453
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC NameN-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
SMILESCCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)CN1Cc2ccccc2C1=O
InChIInChI=1S/C21H22N6O4/c1-3-30-18-10-17(27-13-22-24-25-27)19(31-4-2)9-16(18)23-20(28)12-26-11-14-7-5-6-8-15(14)21(26)29/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,28)
InChIKeyJCFPPRLGZGQKKX-UHFFFAOYSA-N
XLogP2.05
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide?
The IUPAC name of N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide (CID 45106453) is N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide?
The canonical SMILES for N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide is CCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)CN1Cc2ccccc2C1=O.
What is the InChIKey of N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide?
The InChIKey is JCFPPRLGZGQKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-3-30-18-10-17(27-13-22-24-25-27)19(31-4-2)9-16(18)23-20(28)12-26-11-14-7-5-6-8-15(14)21(26)29/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,28).
What are the key properties of N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide?
N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide has a molecular weight of 422.45 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide is sourced from PubChem (CID 45106453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).