2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

C25H30N2O5 — CID 20958002

IUPAC2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCOc1cc(CNCc2c(C(=O)O)c(C)n(-c3ccc(C)cc3)c2C)cc(OC)c1OC
InChIInChI=1S/C25H30N2O5/c1-15-7-9-19(10-8-15)27-16(2)20(23(17(27)3)25(28)29)14-26-13-18-11-21(30-4)24(32-6)22(12-18)31-5/h7-12,26H,13-14H2,1-6H3,(H,28,29)
InChIKeyNFFYESNSRNEMQX-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.42
Rot. Bonds9

About 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20958002) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20958002
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCOc1cc(CNCc2c(C(=O)O)c(C)n(-c3ccc(C)cc3)c2C)cc(OC)c1OC
InChIInChI=1S/C25H30N2O5/c1-15-7-9-19(10-8-15)27-16(2)20(23(17(27)3)25(28)29)14-26-13-18-11-21(30-4)24(32-6)22(12-18)31-5/h7-12,26H,13-14H2,1-6H3,(H,28,29)
InChIKeyNFFYESNSRNEMQX-UHFFFAOYSA-N
XLogP4.42
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958005
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958024
4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958013
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957746
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891621
1-(3,4,5-trimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine;hydrochloride
CID 47009124
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957930

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20958002) is 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is COc1cc(CNCc2c(C(=O)O)c(C)n(-c3ccc(C)cc3)c2C)cc(OC)c1OC.
What is the InChIKey of 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is NFFYESNSRNEMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-15-7-9-19(10-8-15)27-16(2)20(23(17(27)3)25(28)29)14-26-13-18-11-21(30-4)24(32-6)22(12-18)31-5/h7-12,26H,13-14H2,1-6H3,(H,28,29).
What are the key properties of 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20958002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).