1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid

C22H30N2O2 — CID 6618963

IUPAC1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNC2CCC(C)CC2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H30N2O2/c1-15-9-11-19(12-10-15)23-13-20-16(2)24(17(3)21(20)22(25)26)14-18-7-5-4-6-8-18/h4-8,15,19,23H,9-14H2,1-3H3,(H,25,26)
InChIKeyYIYHOAXBKGQQAI-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.52
Rot. Bonds6

About 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid

1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid (PubChem CID 6618963) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid
PubChem CID6618963
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNC2CCC(C)CC2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H30N2O2/c1-15-9-11-19(12-10-15)23-13-20-16(2)24(17(3)21(20)22(25)26)14-18-7-5-4-6-8-18/h4-8,15,19,23H,9-14H2,1-3H3,(H,25,26)
InChIKeyYIYHOAXBKGQQAI-UHFFFAOYSA-N
XLogP4.52
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid (CID 6618963) is 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid is Cc1c(CNC2CCC(C)CC2)c(C(=O)O)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is YIYHOAXBKGQQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-15-9-11-19(12-10-15)23-13-20-16(2)24(17(3)21(20)22(25)26)14-18-7-5-4-6-8-18/h4-8,15,19,23H,9-14H2,1-3H3,(H,25,26).
What are the key properties of 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid?
1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 354.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dimethyl-4-[[(4-methylcyclohexyl)amino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 6618963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).