3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate

C23H31N3O4 — CID 68742778

IUPAC3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESCOCCN(C(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H31N3O4/c1-26(2,3)17-20(16-22(27)28)24-23(29)25(14-15-30-4)21-12-10-19(11-13-21)18-8-6-5-7-9-18/h5-13,20H,14-17H2,1-4H3,(H-,24,27,28,29)
InChIKeyRAFOILNMSRUJIL-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.73
Rot. Bonds10

About 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate

3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate (PubChem CID 68742778) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate
PubChem CID68742778
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESCOCCN(C(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H31N3O4/c1-26(2,3)17-20(16-22(27)28)24-23(29)25(14-15-30-4)21-12-10-19(11-13-21)18-8-6-5-7-9-18/h5-13,20H,14-17H2,1-4H3,(H-,24,27,28,29)
InChIKeyRAFOILNMSRUJIL-UHFFFAOYSA-N
XLogP1.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate (CID 68742778) is 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate is COCCN(C(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is RAFOILNMSRUJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-26(2,3)17-20(16-22(27)28)24-23(29)25(14-15-30-4)21-12-10-19(11-13-21)18-8-6-5-7-9-18/h5-13,20H,14-17H2,1-4H3,(H-,24,27,28,29).
What are the key properties of 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate?
3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 413.52 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 68742778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).