methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride

C19H26ClN5O3 — CID 67628975

IUPACmethyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2cc(N3CCCCC3)n(CCC(=O)OC)c2=O)cc1
InChIInChI=1S/C19H25N5O3.ClH/c1-27-17(25)9-12-23-16(22-10-3-2-4-11-22)13-24(19(23)26)15-7-5-14(6-8-15)18(20)21;/h5-8,13H,2-4,9-12H2,1H3,(H3,20,21);1H
InChIKeyBECKBECHJHKVHV-UHFFFAOYSA-N
MW407.90 g/mol
LogP1.90
Rot. Bonds6

About methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride

methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride (PubChem CID 67628975) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride
PubChem CID67628975
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Namemethyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2cc(N3CCCCC3)n(CCC(=O)OC)c2=O)cc1
InChIInChI=1S/C19H25N5O3.ClH/c1-27-17(25)9-12-23-16(22-10-3-2-4-11-22)13-24(19(23)26)15-7-5-14(6-8-15)18(20)21;/h5-8,13H,2-4,9-12H2,1H3,(H3,20,21);1H
InChIKeyBECKBECHJHKVHV-UHFFFAOYSA-N
XLogP1.90
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.90
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 methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride (CID 67628975) is methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-n2cc(N3CCCCC3)n(CCC(=O)OC)c2=O)cc1.
What is the InChIKey of methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride?
The InChIKey is BECKBECHJHKVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.ClH/c1-27-17(25)9-12-23-16(22-10-3-2-4-11-22)13-24(19(23)26)15-7-5-14(6-8-15)18(20)21;/h5-8,13H,2-4,9-12H2,1H3,(H3,20,21);1H.
What are the key properties of methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride?
methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride is sourced from PubChem (CID 67628975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).