2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide

C18H15N3O3 — CID 47019616

IUPAC2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(OCc2cn3ccccc3c2C#N)c1
InChIInChI=1S/C18H15N3O3/c1-23-13-5-6-14(18(20)22)17(8-13)24-11-12-10-21-7-3-2-4-16(21)15(12)9-19/h2-8,10H,11H2,1H3,(H2,20,22)
InChIKeyRAJXMXOBWCLSEW-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.50
Rot. Bonds5

About 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide

2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide (PubChem CID 47019616) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide.

Molecular Properties

Compound Name2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide
PubChem CID47019616
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(OCc2cn3ccccc3c2C#N)c1
InChIInChI=1S/C18H15N3O3/c1-23-13-5-6-14(18(20)22)17(8-13)24-11-12-10-21-7-3-2-4-16(21)15(12)9-19/h2-8,10H,11H2,1H3,(H2,20,22)
InChIKeyRAJXMXOBWCLSEW-UHFFFAOYSA-N
XLogP2.50
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
2-[(2-cyanophenyl)methoxy]-4-methoxybenzamide
CID 18089225
2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile
CID 47019608
(1-cyanoindolizin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 16617004
(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 16617093
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
methyl 2-[(2-cyanophenyl)methoxy]-4-methoxybenzoate
CID 26676915
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18279213
2-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-4-methoxybenzamide
CID 18143078
2-[(3-fluorophenyl)methoxy]-4-methoxybenzamide
CID 17495497
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide?
The IUPAC name of 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide (CID 47019616) is 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide.
What is the SMILES notation for 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide?
The canonical SMILES for 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide is COc1ccc(C(N)=O)c(OCc2cn3ccccc3c2C#N)c1.
What is the InChIKey of 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide?
The InChIKey is RAJXMXOBWCLSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-23-13-5-6-14(18(20)22)17(8-13)24-11-12-10-21-7-3-2-4-16(21)15(12)9-19/h2-8,10H,11H2,1H3,(H2,20,22).
What are the key properties of 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide?
2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide has a molecular weight of 321.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide is sourced from PubChem (CID 47019616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).