methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate

C17H22N4O4 — CID 22098391

IUPACmethyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)CN2CCN(CCCC(=O)OC)C2=O)cc1
InChIInChI=1S/C17H22N4O4/c1-25-15(23)3-2-8-20-9-10-21(17(20)24)11-14(22)12-4-6-13(7-5-12)16(18)19/h4-7H,2-3,8-11H2,1H3,(H3,18,19)
InChIKeyMAAVWFLBWXKXBG-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.84
Rot. Bonds8

About methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate

methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate (PubChem CID 22098391) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate
PubChem CID22098391
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namemethyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)CN2CCN(CCCC(=O)OC)C2=O)cc1
InChIInChI=1S/C17H22N4O4/c1-25-15(23)3-2-8-20-9-10-21(17(20)24)11-14(22)12-4-6-13(7-5-12)16(18)19/h4-7H,2-3,8-11H2,1H3,(H3,18,19)
InChIKeyMAAVWFLBWXKXBG-UHFFFAOYSA-N
XLogP0.84
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate (CID 22098391) is methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate is [H]/N=C(\N)c1ccc(C(=O)CN2CCN(CCCC(=O)OC)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate?
The InChIKey is MAAVWFLBWXKXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-25-15(23)3-2-8-20-9-10-21(17(20)24)11-14(22)12-4-6-13(7-5-12)16(18)19/h4-7H,2-3,8-11H2,1H3,(H3,18,19).
What are the key properties of methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate?
methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate has a molecular weight of 346.39 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate is sourced from PubChem (CID 22098391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).