2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid

C18H22N2O3 — CID 118871352

IUPAC2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C18H22N2O3/c1-13-10-17(18(21)22)14(2)20(13)12-15-4-3-5-16(11-15)19-6-8-23-9-7-19/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,22)
InChIKeyZDIFZDDSTNMYKK-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.69
Rot. Bonds4

About 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 118871352) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID118871352
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C18H22N2O3/c1-13-10-17(18(21)22)14(2)20(13)12-15-4-3-5-16(11-15)19-6-8-23-9-7-19/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,22)
InChIKeyZDIFZDDSTNMYKK-UHFFFAOYSA-N
XLogP2.69
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 118871370
1-benzyl-2,5-dimethyl-N-(6-morpholin-4-yl-3-pyridinyl)pyrrole-3-carboxamide
CID 30771595
1-benzyl-2,5-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
CID 55602871
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
2-(3-morpholin-4-ylphenyl)ethanol
CID 11788996
[(3R)-1-[(3-morpholin-4-ylphenyl)methyl]-3-propylpiperidin-3-yl]methanol
CID 97122545
4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine
CID 59545940
N-ethyl-N-[(3-morpholin-4-ylphenyl)methyl]acetamide
CID 144965173
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
benzene;5-methyl-1-(3-morpholin-4-ylphenyl)-4-(piperazine-1-carbonyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]imidazol-2-one
CID 143725198
(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401713
1-(3-morpholin-4-ylphenyl)propan-2-amine
CID 117314833

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid (CID 118871352) is 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1Cc1cccc(N2CCOCC2)c1.
What is the InChIKey of 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is ZDIFZDDSTNMYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-10-17(18(21)22)14(2)20(13)12-15-4-3-5-16(11-15)19-6-8-23-9-7-19/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,22).
What are the key properties of 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 118871352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).