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

C20H26N2O2 — CID 12005490

IUPAC1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H26N2O2/c1-14-18(12-21-17-10-6-7-11-17)19(20(23)24)15(2)22(14)13-16-8-4-3-5-9-16/h3-5,8-9,17,21H,6-7,10-13H2,1-2H3,(H,23,24)
InChIKeyOGNBCNRUVSOZME-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.88
Rot. Bonds6

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

1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 12005490) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID12005490
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H26N2O2/c1-14-18(12-21-17-10-6-7-11-17)19(20(23)24)15(2)22(14)13-16-8-4-3-5-9-16/h3-5,8-9,17,21H,6-7,10-13H2,1-2H3,(H,23,24)
InChIKeyOGNBCNRUVSOZME-UHFFFAOYSA-N
XLogP3.88
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 12005490) is 1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is OGNBCNRUVSOZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-18(12-21-17-10-6-7-11-17)19(20(23)24)15(2)22(14)13-16-8-4-3-5-9-16/h3-5,8-9,17,21H,6-7,10-13H2,1-2H3,(H,23,24).
What are the key properties of 1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 326.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 12005490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).