4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

C24H27ClN2O2 — CID 20891529

IUPAC4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(Cn2c(C)c(CNCc3ccccc3Cl)c(C(=O)O)c2C)c1
InChIInChI=1S/C24H27ClN2O2/c1-15-9-10-16(2)20(11-15)14-27-17(3)21(23(18(27)4)24(28)29)13-26-12-19-7-5-6-8-22(19)25/h5-11,26H,12-14H2,1-4H3,(H,28,29)
InChIKeyHAENPNRRTSOCNN-UHFFFAOYSA-N
MW410.95 g/mol
LogP5.41
Rot. Bonds7

About 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20891529) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20891529
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(Cn2c(C)c(CNCc3ccccc3Cl)c(C(=O)O)c2C)c1
InChIInChI=1S/C24H27ClN2O2/c1-15-9-10-16(2)20(11-15)14-27-17(3)21(23(18(27)4)24(28)29)13-26-12-19-7-5-6-8-22(19)25/h5-11,26H,12-14H2,1-4H3,(H,28,29)
InChIKeyHAENPNRRTSOCNN-UHFFFAOYSA-N
XLogP5.41
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20891529) is 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1ccc(C)c(Cn2c(C)c(CNCc3ccccc3Cl)c(C(=O)O)c2C)c1.
What is the InChIKey of 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is HAENPNRRTSOCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c1-15-9-10-16(2)20(11-15)14-27-17(3)21(23(18(27)4)24(28)29)13-26-12-19-7-5-6-8-22(19)25/h5-11,26H,12-14H2,1-4H3,(H,28,29).
What are the key properties of 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 410.95 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20891529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).