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

C24H32N2O3 — CID 20891814

IUPAC4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2c(C)c(CNCCC3=CCCCC3)c(C(=O)O)c2C)c1
InChIInChI=1S/C24H32N2O3/c1-17-22(15-25-13-12-19-8-5-4-6-9-19)23(24(27)28)18(2)26(17)16-20-10-7-11-21(14-20)29-3/h7-8,10-11,14,25H,4-6,9,12-13,15-16H2,1-3H3,(H,27,28)
InChIKeyILUUTIXYAJPPOV-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.84
Rot. Bonds9

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

4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20891814) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20891814
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2c(C)c(CNCCC3=CCCCC3)c(C(=O)O)c2C)c1
InChIInChI=1S/C24H32N2O3/c1-17-22(15-25-13-12-19-8-5-4-6-9-19)23(24(27)28)18(2)26(17)16-20-10-7-11-21(14-20)29-3/h7-8,10-11,14,25H,4-6,9,12-13,15-16H2,1-3H3,(H,27,28)
InChIKeyILUUTIXYAJPPOV-UHFFFAOYSA-N
XLogP4.84
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-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

Related Compounds

4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891371
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20957825
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891798
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208626
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957782
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209163
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
CID 20957554
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20891814) is 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1cccc(Cn2c(C)c(CNCCC3=CCCCC3)c(C(=O)O)c2C)c1.
What is the InChIKey of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is ILUUTIXYAJPPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-17-22(15-25-13-12-19-8-5-4-6-9-19)23(24(27)28)18(2)26(17)16-20-10-7-11-21(14-20)29-3/h7-8,10-11,14,25H,4-6,9,12-13,15-16H2,1-3H3,(H,27,28).
What are the key properties of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 396.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20891814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).