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

C22H32ClN5O3 — CID 22878605

IUPACpropan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2nc(C)n(C3CCC(CCC(=O)OC(C)C)CC3)c2=O)cc1
InChIInChI=1S/C22H31N5O3.ClH/c1-14(2)30-20(28)13-6-16-4-9-18(10-5-16)26-15(3)25-27(22(26)29)19-11-7-17(8-12-19)21(23)24;/h7-8,11-12,14,16,18H,4-6,9-10,13H2,1-3H3,(H3,23,24);1H
InChIKeyFIKBGHADCXPXQF-UHFFFAOYSA-N
MW449.98 g/mol
LogP3.51
Rot. Bonds7

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

propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride (PubChem CID 22878605) has the molecular formula C22H32ClN5O3 and a molecular weight of 449.98 g/mol. Its IUPAC name is propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride
PubChem CID22878605
Molecular FormulaC22H32ClN5O3
Molecular Weight449.98 g/mol
Exact Mass449.22
IUPAC Namepropan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2nc(C)n(C3CCC(CCC(=O)OC(C)C)CC3)c2=O)cc1
InChIInChI=1S/C22H31N5O3.ClH/c1-14(2)30-20(28)13-6-16-4-9-18(10-5-16)26-15(3)25-27(22(26)29)19-11-7-17(8-12-19)21(23)24;/h7-8,11-12,14,16,18H,4-6,9-10,13H2,1-3H3,(H3,23,24);1H
InChIKeyFIKBGHADCXPXQF-UHFFFAOYSA-N
XLogP3.51
TPSA115.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride?
The IUPAC name of propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride (CID 22878605) is propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride.
What is the SMILES notation for propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride?
The canonical SMILES for propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-n2nc(C)n(C3CCC(CCC(=O)OC(C)C)CC3)c2=O)cc1.
What is the InChIKey of propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride?
The InChIKey is FIKBGHADCXPXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.ClH/c1-14(2)30-20(28)13-6-16-4-9-18(10-5-16)26-15(3)25-27(22(26)29)19-11-7-17(8-12-19)21(23)24;/h7-8,11-12,14,16,18H,4-6,9-10,13H2,1-3H3,(H3,23,24);1H.
What are the key properties of propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride?
propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride has a molecular weight of 449.98 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride is sourced from PubChem (CID 22878605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).