4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid

C24H34N2O2 — CID 20891710

IUPAC4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C)c(Cn2c(C)c(CNC3CCCCC3)c(C(=O)O)c2C)c(C)c1
InChIInChI=1S/C24H34N2O2/c1-15-11-16(2)22(17(3)12-15)14-26-18(4)21(23(19(26)5)24(27)28)13-25-20-9-7-6-8-10-20/h11-12,20,25H,6-10,13-14H2,1-5H3,(H,27,28)
InChIKeyRHZIFAZMNAJBGF-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.20
Rot. Bonds6

About 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid

4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891710) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID20891710
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C)c(Cn2c(C)c(CNC3CCCCC3)c(C(=O)O)c2C)c(C)c1
InChIInChI=1S/C24H34N2O2/c1-15-11-16(2)22(17(3)12-15)14-26-18(4)21(23(19(26)5)24(27)28)13-25-20-9-7-6-8-10-20/h11-12,20,25H,6-10,13-14H2,1-5H3,(H,27,28)
InChIKeyRHZIFAZMNAJBGF-UHFFFAOYSA-N
XLogP5.20
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20891710) is 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid is Cc1cc(C)c(Cn2c(C)c(CNC3CCCCC3)c(C(=O)O)c2C)c(C)c1.
What is the InChIKey of 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is RHZIFAZMNAJBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-15-11-16(2)22(17(3)12-15)14-26-18(4)21(23(19(26)5)24(27)28)13-25-20-9-7-6-8-10-20/h11-12,20,25H,6-10,13-14H2,1-5H3,(H,27,28).
What are the key properties of 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid?
4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 382.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).