[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium

C21H25N4O3+ — CID 8558525

IUPAC[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)o1
InChIInChI=1S/C21H24N4O3/c1-14-7-8-18(28-14)11-24(4)13-20(26)23-21-19(10-22)15(2)16(3)25(21)12-17-6-5-9-27-17/h5-9H,11-13H2,1-4H3,(H,23,26)/p+1
InChIKeyAHGXCWYPRFHCMM-UHFFFAOYSA-O
MW381.46 g/mol
LogP2.17
Rot. Bonds7

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

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (PubChem CID 8558525) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
PubChem CID8558525
Molecular FormulaC21H25N4O3+
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)o1
InChIInChI=1S/C21H24N4O3/c1-14-7-8-18(28-14)11-24(4)13-20(26)23-21-19(10-22)15(2)16(3)25(21)12-17-6-5-9-27-17/h5-9H,11-13H2,1-4H3,(H,23,26)/p+1
InChIKeyAHGXCWYPRFHCMM-UHFFFAOYSA-O
XLogP2.17
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (CID 8558525) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.
What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium is Cc1ccc(C[NH+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)o1.
What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The InChIKey is AHGXCWYPRFHCMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3/c1-14-7-8-18(28-14)11-24(4)13-20(26)23-21-19(10-22)15(2)16(3)25(21)12-17-6-5-9-27-17/h5-9H,11-13H2,1-4H3,(H,23,26)/p+1.
What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium has a molecular weight of 381.46 g/mol, XLogP of 2.17, 7 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]-methyl-[(5-methylfuran-2-yl)methyl]azanium is sourced from PubChem (CID 8558525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).