methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride

C20H21ClN4O3 — CID 22098732

IUPACmethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2cc(-c3ccc(CCC(=O)OC)cc3)[nH]c2=O)cc1
InChIInChI=1S/C20H20N4O3.ClH/c1-27-18(25)11-4-13-2-5-14(6-3-13)17-12-24(20(26)23-17)16-9-7-15(8-10-16)19(21)22;/h2-3,5-10,12H,4,11H2,1H3,(H3,21,22)(H,23,26);1H
InChIKeyPUEGEENZFKJJEM-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.64
Rot. Bonds6

About methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride

methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride (PubChem CID 22098732) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
PubChem CID22098732
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Namemethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2cc(-c3ccc(CCC(=O)OC)cc3)[nH]c2=O)cc1
InChIInChI=1S/C20H20N4O3.ClH/c1-27-18(25)11-4-13-2-5-14(6-3-13)17-12-24(20(26)23-17)16-9-7-15(8-10-16)19(21)22;/h2-3,5-10,12H,4,11H2,1H3,(H3,21,22)(H,23,26);1H
InChIKeyPUEGEENZFKJJEM-UHFFFAOYSA-N
XLogP2.64
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.64
H-Bond Donors ≤ 53
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 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride (CID 22098732) is methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-n2cc(-c3ccc(CCC(=O)OC)cc3)[nH]c2=O)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride?
The InChIKey is PUEGEENZFKJJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3.ClH/c1-27-18(25)11-4-13-2-5-14(6-3-13)17-12-24(20(26)23-17)16-9-7-15(8-10-16)19(21)22;/h2-3,5-10,12H,4,11H2,1H3,(H3,21,22)(H,23,26);1H.
What are the key properties of methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride?
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride has a molecular weight of 400.87 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 22098732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).