2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

C24H28N2O3 — CID 20958070

IUPAC2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNCc2ccc(OC(C)C)cc2)c(C(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C24H28N2O3/c1-16(2)29-21-12-10-19(11-13-21)14-25-15-22-17(3)26(18(4)23(22)24(27)28)20-8-6-5-7-9-20/h5-13,16,25H,14-15H2,1-4H3,(H,27,28)
InChIKeyZOFZSPCPHWAELN-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.87
Rot. Bonds8

About 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20958070) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20958070
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNCc2ccc(OC(C)C)cc2)c(C(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C24H28N2O3/c1-16(2)29-21-12-10-19(11-13-21)14-25-15-22-17(3)26(18(4)23(22)24(27)28)20-8-6-5-7-9-20/h5-13,16,25H,14-15H2,1-4H3,(H,27,28)
InChIKeyZOFZSPCPHWAELN-UHFFFAOYSA-N
XLogP4.87
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20958002
N-(1-phenylethyl)-2-[(4-propan-2-yloxyphenyl)methylamino]acetamide
CID 54845447
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]phenol
CID 115581451
1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
N-(2,6-dimethylphenyl)-2-[(4-propan-2-yloxyphenyl)methylamino]acetamide
CID 54845330
N-(2-chlorophenyl)-2-[(4-propan-2-yloxyphenyl)methylamino]acetamide
CID 54845154
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958005
1-(2-methyl-1-phenyl-5-propan-2-yloxyindol-3-yl)ethanone
CID 46891659
1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957930
2-[(4-propan-2-yloxyphenyl)methylamino]acetamide
CID 43754691
(2R)-2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 93234508

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20958070) is 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is Cc1c(CNCc2ccc(OC(C)C)cc2)c(C(=O)O)c(C)n1-c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is ZOFZSPCPHWAELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16(2)29-21-12-10-19(11-13-21)14-25-15-22-17(3)26(18(4)23(22)24(27)28)20-8-6-5-7-9-20/h5-13,16,25H,14-15H2,1-4H3,(H,27,28).
What are the key properties of 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20958070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).