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

C21H28N2O3 — CID 20957856

IUPAC4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNC3CCCC3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C21H28N2O3/c1-14-19(12-22-17-6-4-5-7-17)20(21(24)25)15(2)23(14)13-16-8-10-18(26-3)11-9-16/h8-11,17,22H,4-7,12-13H2,1-3H3,(H,24,25)
InChIKeyQKSFZQTWAFUYCT-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.89
Rot. Bonds7

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

4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957856) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957856
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNC3CCCC3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C21H28N2O3/c1-14-19(12-22-17-6-4-5-7-17)20(21(24)25)15(2)23(14)13-16-8-10-18(26-3)11-9-16/h8-11,17,22H,4-7,12-13H2,1-3H3,(H,24,25)
InChIKeyQKSFZQTWAFUYCT-UHFFFAOYSA-N
XLogP3.89
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891798
1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957919
4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891710
3-[(cyclopentylamino)methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208611
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957898
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957858
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913
3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid
CID 53208669
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891412

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957856) is 4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1ccc(Cn2c(C)c(CNC3CCCC3)c(C(=O)O)c2C)cc1.
What is the InChIKey of 4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is QKSFZQTWAFUYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-19(12-22-17-6-4-5-7-17)20(21(24)25)15(2)23(14)13-16-8-10-18(26-3)11-9-16/h8-11,17,22H,4-7,12-13H2,1-3H3,(H,24,25).
What are the key properties of 4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).