4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid

C28H37N3O2 — CID 20957545

IUPAC4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCN(CCCNCc1c(C(=O)O)c(C)n(Cc2cccc(C)c2)c1C)Cc1ccccc1
InChIInChI=1S/C28H37N3O2/c1-5-30(19-24-12-7-6-8-13-24)16-10-15-29-18-26-22(3)31(23(4)27(26)28(32)33)20-25-14-9-11-21(2)17-25/h6-9,11-14,17,29H,5,10,15-16,18-20H2,1-4H3,(H,32,33)
InChIKeySRHLSTLBHNPRPZ-UHFFFAOYSA-N
MW447.62 g/mol
LogP5.16
Rot. Bonds12

About 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid

4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20957545) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID20957545
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCN(CCCNCc1c(C(=O)O)c(C)n(Cc2cccc(C)c2)c1C)Cc1ccccc1
InChIInChI=1S/C28H37N3O2/c1-5-30(19-24-12-7-6-8-13-24)16-10-15-29-18-26-22(3)31(23(4)27(26)28(32)33)20-25-14-9-11-21(2)17-25/h6-9,11-14,17,29H,5,10,15-16,18-20H2,1-4H3,(H,32,33)
InChIKeySRHLSTLBHNPRPZ-UHFFFAOYSA-N
XLogP5.16
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20957545) is 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid is CCN(CCCNCc1c(C(=O)O)c(C)n(Cc2cccc(C)c2)c1C)Cc1ccccc1.
What is the InChIKey of 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is SRHLSTLBHNPRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-5-30(19-24-12-7-6-8-13-24)16-10-15-29-18-26-22(3)31(23(4)27(26)28(32)33)20-25-14-9-11-21(2)17-25/h6-9,11-14,17,29H,5,10,15-16,18-20H2,1-4H3,(H,32,33).
What are the key properties of 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid?
4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 447.62 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).