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

C23H32N2O2 — CID 20957919

IUPAC1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNC2CCCCCCC2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H32N2O2/c1-17-21(15-24-20-13-9-4-3-5-10-14-20)22(23(26)27)18(2)25(17)16-19-11-7-6-8-12-19/h6-8,11-12,20,24H,3-5,9-10,13-16H2,1-2H3,(H,26,27)
InChIKeyKDNXVAFOMBYYHL-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.05
Rot. Bonds6

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

1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957919) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957919
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNC2CCCCCCC2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H32N2O2/c1-17-21(15-24-20-13-9-4-3-5-10-14-20)22(23(26)27)18(2)25(17)16-19-11-7-6-8-12-19/h6-8,11-12,20,24H,3-5,9-10,13-16H2,1-2H3,(H,26,27)
InChIKeyKDNXVAFOMBYYHL-UHFFFAOYSA-N
XLogP5.05
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
1-Ethyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 3724042
1-benzyl-2,5-dimethyl-4-{[(4-methylcyclohexyl)amino]methyl}-1H-pyrrole-3-carboxylic acid
CID 6618963
1-benzyl-4-[(cyclopentylamino)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 12005490
1-[(4-Chlorophenyl)methyl]-2,5-dimethyl-4-{[(3-phenylpropyl)amino]methyl}-1H-pyrrole-3-carboxylic acid
CID 16012129
1-Benzyl-4-({[2-(cyclohex-1-EN-1-YL)ethyl]amino}methyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16189366
2,5-dimethyl-1-[3-(propan-2-yl)phenyl]-1H-pyrrole-3-carboxylic acid
CID 16769658
1-(4-Chlorobenzyl)-2,5-dimethyl-4-{[(2-piperidinoethyl)amino]methyl}-1H-pyrrole-3-carboxylic acid
CID 20957674
4-({[2-(4-chlorophenyl)ethyl]amino}methyl)-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 20958034
2,5-dimethyl-1-phenyl-4-{[(2-phenylethyl)amino]methyl}-1H-pyrrole-3-carboxylic acid
CID 20958059
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 949786

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957919) is 1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1c(CNC2CCCCCCC2)c(C(=O)O)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is KDNXVAFOMBYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-17-21(15-24-20-13-9-4-3-5-10-14-20)22(23(26)27)18(2)25(17)16-19-11-7-6-8-12-19/h6-8,11-12,20,24H,3-5,9-10,13-16H2,1-2H3,(H,26,27).
What are the key properties of 1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 368.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(cyclooctylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).