methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride

C17H25ClN4O3 — CID 22098622

IUPACmethyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCN2CCN(CCCC(=O)OC)C2=O)cc1
InChIInChI=1S/C17H24N4O3.ClH/c1-24-15(22)3-2-9-20-11-12-21(17(20)23)10-8-13-4-6-14(7-5-13)16(18)19;/h4-7H,2-3,8-12H2,1H3,(H3,18,19);1H
InChIKeyKRUOMFRHSDFMPJ-UHFFFAOYSA-N
MW368.87 g/mol
LogP1.63
Rot. Bonds8

About methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride

methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride (PubChem CID 22098622) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
PubChem CID22098622
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Namemethyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCN2CCN(CCCC(=O)OC)C2=O)cc1
InChIInChI=1S/C17H24N4O3.ClH/c1-24-15(22)3-2-9-20-11-12-21(17(20)23)10-8-13-4-6-14(7-5-13)16(18)19;/h4-7H,2-3,8-12H2,1H3,(H3,18,19);1H
InChIKeyKRUOMFRHSDFMPJ-UHFFFAOYSA-N
XLogP1.63
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate
CID 22098391
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 22098843
methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-2-oxoimidazolidin-4-yl]phenyl]propanoate
CID 19032637
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 18991091
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
CID 19032615
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-fluorophenyl]propanoate
CID 22098302

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride?
The IUPAC name of methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride (CID 22098622) is methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCN2CCN(CCCC(=O)OC)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride?
The InChIKey is KRUOMFRHSDFMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.ClH/c1-24-15(22)3-2-9-20-11-12-21(17(20)23)10-8-13-4-6-14(7-5-13)16(18)19;/h4-7H,2-3,8-12H2,1H3,(H3,18,19);1H.
What are the key properties of methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride?
methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride has a molecular weight of 368.87 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 22098622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).