2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid

C21H23N3O3 — CID 135418463

IUPAC2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCC/N=C1\NC(=O)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H23N3O3/c1-3-12-22-21-23-19(25)14(2)24(21)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20(26)27/h4-11,14H,3,12-13H2,1-2H3,(H,26,27)(H,22,23,25)
InChIKeyUBPUWIWGTTXDSS-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.14
Rot. Bonds6

About 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 135418463) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid
PubChem CID135418463
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCC/N=C1\NC(=O)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H23N3O3/c1-3-12-22-21-23-19(25)14(2)24(21)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20(26)27/h4-11,14H,3,12-13H2,1-2H3,(H,26,27)(H,22,23,25)
InChIKeyUBPUWIWGTTXDSS-UHFFFAOYSA-N
XLogP3.14
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid (CID 135418463) is 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid is CCC/N=C1\NC(=O)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is UBPUWIWGTTXDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-12-22-21-23-19(25)14(2)24(21)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20(26)27/h4-11,14H,3,12-13H2,1-2H3,(H,26,27)(H,22,23,25).
What are the key properties of 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-4-oxo-2-propyliminoimidazolidin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 135418463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).