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

C19H19ClN2O3 — CID 20957930

IUPAC1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2ccco2)c(C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-12-17(11-21-10-16-4-3-9-25-16)18(19(23)24)13(2)22(12)15-7-5-14(20)6-8-15/h3-9,21H,10-11H2,1-2H3,(H,23,24)
InChIKeyKQRQYTQYHQUXDH-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.33
Rot. Bonds6

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

1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957930) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957930
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2ccco2)c(C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-12-17(11-21-10-16-4-3-9-25-16)18(19(23)24)13(2)22(12)15-7-5-14(20)6-8-15/h3-9,21H,10-11H2,1-2H3,(H,23,24)
InChIKeyKQRQYTQYHQUXDH-UHFFFAOYSA-N
XLogP4.33
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891425
4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957858
4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958013
N-(4-chloro-2-methylphenyl)-2-(furan-2-ylmethylamino)acetamide
CID 108996274
N-[(2,6-dimethylphenyl)methyl]-1-(furan-2-yl)methanamine
CID 81327593
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891726
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)methanamine
CID 83468968
1-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957688
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2397651
2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 103235122
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2595050
2-[(2,6-dimethylphenyl)methylamino]-N-(furan-2-ylmethyl)acetamide
CID 75384925

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957930) is 1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1c(CNCc2ccco2)c(C(=O)O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is KQRQYTQYHQUXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-12-17(11-21-10-16-4-3-9-25-16)18(19(23)24)13(2)22(12)15-7-5-14(20)6-8-15/h3-9,21H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 358.83 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).