4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

C21H24N2O4 — CID 20957858

IUPAC4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNCc3ccco3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C21H24N2O4/c1-14-19(12-22-11-18-5-4-10-27-18)20(21(24)25)15(2)23(14)13-16-6-8-17(26-3)9-7-16/h4-10,22H,11-13H2,1-3H3,(H,24,25)
InChIKeySKHULZVSQDLBOU-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.74
Rot. Bonds8

About 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957858) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957858
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNCc3ccco3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C21H24N2O4/c1-14-19(12-22-11-18-5-4-10-27-18)20(21(24)25)15(2)23(14)13-16-6-8-17(26-3)9-7-16/h4-10,22H,11-13H2,1-3H3,(H,24,25)
InChIKeySKHULZVSQDLBOU-UHFFFAOYSA-N
XLogP3.74
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208575
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957898
1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891425
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891535
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891726
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid
CID 20957897
1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957930

Frequently Asked Questions

What is the IUPAC name of 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957858) is 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1ccc(Cn2c(C)c(CNCc3ccco3)c(C(=O)O)c2C)cc1.
What is the InChIKey of 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is SKHULZVSQDLBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-19(12-22-11-18-5-4-10-27-18)20(21(24)25)15(2)23(14)13-16-6-8-17(26-3)9-7-16/h4-10,22H,11-13H2,1-3H3,(H,24,25).
What are the key properties of 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).