[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium

C24H29N4O3+ — CID 8805756

IUPAC[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
SMILESCOc1ccc(C)cc1C[NH+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1
InChIInChI=1S/C24H28N4O3/c1-16-8-9-22(30-5)19(11-16)13-27(4)15-23(29)26-24-21(12-25)17(2)18(3)28(24)14-20-7-6-10-31-20/h6-11H,13-15H2,1-5H3,(H,26,29)/p+1
InChIKeyATNVWRGMFUDRDU-UHFFFAOYSA-O
MW421.52 g/mol
LogP2.59
Rot. Bonds8

About [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium (PubChem CID 8805756) has the molecular formula C24H29N4O3+ and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
PubChem CID8805756
Molecular FormulaC24H29N4O3+
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
SMILESCOc1ccc(C)cc1C[NH+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1
InChIInChI=1S/C24H28N4O3/c1-16-8-9-22(30-5)19(11-16)13-27(4)15-23(29)26-24-21(12-25)17(2)18(3)28(24)14-20-7-6-10-31-20/h6-11H,13-15H2,1-5H3,(H,26,29)/p+1
InChIKeyATNVWRGMFUDRDU-UHFFFAOYSA-O
XLogP2.59
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 8710903
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710516
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 8558525
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 28561953
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide
CID 99171882
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 35041493
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55384956
furan-2-ylmethyl-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-methylazanium
CID 9333240
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-methoxyacetate
CID 7604527
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18267560
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 134011027
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(N-ethyl-3,5-dimethylanilino)acetamide
CID 55864072

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium (CID 8805756) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium is COc1ccc(C)cc1C[NH+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
The InChIKey is ATNVWRGMFUDRDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O3/c1-16-8-9-22(30-5)19(11-16)13-27(4)15-23(29)26-24-21(12-25)17(2)18(3)28(24)14-20-7-6-10-31-20/h6-11H,13-15H2,1-5H3,(H,26,29)/p+1.
What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium has a molecular weight of 421.52 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8805756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).