4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide

C21H24N6O3 — CID 46700138

IUPAC4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C(=O)Nc2cccc(-c3nnnn3C)c2)C(C)C)cc1
InChIInChI=1S/C21H24N6O3/c1-13(2)18(23-20(28)14-8-10-17(30-4)11-9-14)21(29)22-16-7-5-6-15(12-16)19-24-25-26-27(19)3/h5-13,18H,1-4H3,(H,22,29)(H,23,28)
InChIKeyACGZBPVPIBOYIV-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.28
Rot. Bonds7

About 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide

4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide (PubChem CID 46700138) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide
PubChem CID46700138
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C(=O)Nc2cccc(-c3nnnn3C)c2)C(C)C)cc1
InChIInChI=1S/C21H24N6O3/c1-13(2)18(23-20(28)14-8-10-17(30-4)11-9-14)21(29)22-16-7-5-6-15(12-16)19-24-25-26-27(19)3/h5-13,18H,1-4H3,(H,22,29)(H,23,28)
InChIKeyACGZBPVPIBOYIV-UHFFFAOYSA-N
XLogP2.28
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide (CID 46700138) is 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide is COc1ccc(C(=O)NC(C(=O)Nc2cccc(-c3nnnn3C)c2)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide?
The InChIKey is ACGZBPVPIBOYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13(2)18(23-20(28)14-8-10-17(30-4)11-9-14)21(29)22-16-7-5-6-15(12-16)19-24-25-26-27(19)3/h5-13,18H,1-4H3,(H,22,29)(H,23,28).
What are the key properties of 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide?
4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide has a molecular weight of 408.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46700138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).