1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid

C22H30ClN3O2 — CID 20957674

IUPAC1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNCCN2CCCCC2)c(C(=O)O)c(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN3O2/c1-16-20(14-24-10-13-25-11-4-3-5-12-25)21(22(27)28)17(2)26(16)15-18-6-8-19(23)9-7-18/h6-9,24H,3-5,10-15H2,1-2H3,(H,27,28)
InChIKeyNSSKHJPURUXEQX-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.08
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid

1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid (PubChem CID 20957674) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid
PubChem CID20957674
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNCCN2CCCCC2)c(C(=O)O)c(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN3O2/c1-16-20(14-24-10-13-25-11-4-3-5-12-25)21(22(27)28)17(2)26(16)15-18-6-8-19(23)9-7-18/h6-9,24H,3-5,10-15H2,1-2H3,(H,27,28)
InChIKeyNSSKHJPURUXEQX-UHFFFAOYSA-N
XLogP4.08
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid (CID 20957674) is 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid is Cc1c(CNCCN2CCCCC2)c(C(=O)O)c(C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid?
The InChIKey is NSSKHJPURUXEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-16-20(14-24-10-13-25-11-4-3-5-12-25)21(22(27)28)17(2)26(16)15-18-6-8-19(23)9-7-18/h6-9,24H,3-5,10-15H2,1-2H3,(H,27,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid?
1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid has a molecular weight of 403.95 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-[(2-piperidin-1-ylethylamino)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).