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

C24H34N2O3 — CID 20891798

IUPAC4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2c(C)c(CNC3CCCCCCC3)c(C(=O)O)c2C)c1
InChIInChI=1S/C24H34N2O3/c1-17-22(15-25-20-11-7-5-4-6-8-12-20)23(24(27)28)18(2)26(17)16-19-10-9-13-21(14-19)29-3/h9-10,13-14,20,25H,4-8,11-12,15-16H2,1-3H3,(H,27,28)
InChIKeyISXBOUMFJFIZKA-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.06
Rot. Bonds7

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

4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20891798) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20891798
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2c(C)c(CNC3CCCCCCC3)c(C(=O)O)c2C)c1
InChIInChI=1S/C24H34N2O3/c1-17-22(15-25-20-11-7-5-4-6-8-12-20)23(24(27)28)18(2)26(17)16-19-10-9-13-21(14-19)29-3/h9-10,13-14,20,25H,4-8,11-12,15-16H2,1-3H3,(H,27,28)
InChIKeyISXBOUMFJFIZKA-UHFFFAOYSA-N
XLogP5.06
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957856
1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957919
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891814
4-[(cyclohexylamino)methyl]-2,5-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891710
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20957825
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957782
N-[2-(cycloheptylamino)ethyl]-2-(3-methoxyphenyl)acetamide
CID 119619150
3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid
CID 53208669

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20891798) is 4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1cccc(Cn2c(C)c(CNC3CCCCCCC3)c(C(=O)O)c2C)c1.
What is the InChIKey of 4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is ISXBOUMFJFIZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-17-22(15-25-20-11-7-5-4-6-8-12-20)23(24(27)28)18(2)26(17)16-19-10-9-13-21(14-19)29-3/h9-10,13-14,20,25H,4-8,11-12,15-16H2,1-3H3,(H,27,28).
What are the key properties of 4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 398.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20891798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).