methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride

C23H23ClN2O5 — CID 19376619

IUPACmethyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(-c3oc(CCC(=O)OC)cc3C(=O)OC)cc2)cc1
InChIInChI=1S/C23H22N2O5.ClH/c1-28-20(26)12-11-18-13-19(23(27)29-2)21(30-18)16-7-3-14(4-8-16)15-5-9-17(10-6-15)22(24)25;/h3-10,13H,11-12H2,1-2H3,(H3,24,25);1H
InChIKeyONEXWXOXTBCATI-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.21
Rot. Bonds7

About methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride

methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride (PubChem CID 19376619) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride
PubChem CID19376619
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Namemethyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(-c3oc(CCC(=O)OC)cc3C(=O)OC)cc2)cc1
InChIInChI=1S/C23H22N2O5.ClH/c1-28-20(26)12-11-18-13-19(23(27)29-2)21(30-18)16-7-3-14(4-8-16)15-5-9-17(10-6-15)22(24)25;/h3-10,13H,11-12H2,1-2H3,(H3,24,25);1H
InChIKeyONEXWXOXTBCATI-UHFFFAOYSA-N
XLogP4.21
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride
CID 67576291
methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride
CID 67576903
methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
CID 19376593
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate
CID 19376552
methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate
CID 10642582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride (CID 19376619) is methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(-c3oc(CCC(=O)OC)cc3C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride?
The InChIKey is ONEXWXOXTBCATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5.ClH/c1-28-20(26)12-11-18-13-19(23(27)29-2)21(30-18)16-7-3-14(4-8-16)15-5-9-17(10-6-15)22(24)25;/h3-10,13H,11-12H2,1-2H3,(H3,24,25);1H.
What are the key properties of methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride?
methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride has a molecular weight of 442.90 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride is sourced from PubChem (CID 19376619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).