2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride

C23H28ClN5O3 — CID 22098645

IUPAC2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2nc(C)n(-c3ccc(CCC(=O)OCC(C)C)cc3)c2=O)cc1
InChIInChI=1S/C23H27N5O3.ClH/c1-15(2)14-31-21(29)13-6-17-4-9-19(10-5-17)27-16(3)26-28(23(27)30)20-11-7-18(8-12-20)22(24)25;/h4-5,7-12,15H,6,13-14H2,1-3H3,(H3,24,25);1H
InChIKeyPCZGKAHLLHWMFL-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.17
Rot. Bonds8

About 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride

2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride (PubChem CID 22098645) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Name2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
PubChem CID22098645
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2nc(C)n(-c3ccc(CCC(=O)OCC(C)C)cc3)c2=O)cc1
InChIInChI=1S/C23H27N5O3.ClH/c1-15(2)14-31-21(29)13-6-17-4-9-19(10-5-17)27-16(3)26-28(23(27)30)20-11-7-18(8-12-20)22(24)25;/h4-5,7-12,15H,6,13-14H2,1-3H3,(H3,24,25);1H
InChIKeyPCZGKAHLLHWMFL-UHFFFAOYSA-N
XLogP3.17
TPSA115.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
CID 19032615
(5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate
CID 70076307
propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
CID 70076548
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
CID 70077556
propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride
CID 22878605
ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
CID 54127160
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?
The IUPAC name of 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride (CID 22098645) is 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?
The canonical SMILES for 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-n2nc(C)n(-c3ccc(CCC(=O)OCC(C)C)cc3)c2=O)cc1.
What is the InChIKey of 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?
The InChIKey is PCZGKAHLLHWMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3.ClH/c1-15(2)14-31-21(29)13-6-17-4-9-19(10-5-17)27-16(3)26-28(23(27)30)20-11-7-18(8-12-20)22(24)25;/h4-5,7-12,15H,6,13-14H2,1-3H3,(H3,24,25);1H.
What are the key properties of 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?
2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride has a molecular weight of 457.96 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 22098645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).