methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride

C20H22Cl2N4O3 — CID 22098639

IUPACmethyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)OC)C3=O)cc2)cc1Cl
InChIInChI=1S/C20H21ClN4O3.ClH/c1-28-18(26)8-9-24-10-11-25(20(24)27)15-5-2-13(3-6-15)14-4-7-16(19(22)23)17(21)12-14;/h2-7,12H,8-11H2,1H3,(H3,22,23);1H
InChIKeyFWGLBNDGBVKEGP-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.52
Rot. Bonds6

About methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride

methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride (PubChem CID 22098639) has the molecular formula C20H22Cl2N4O3 and a molecular weight of 437.33 g/mol. Its IUPAC name is methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride
PubChem CID22098639
Molecular FormulaC20H22Cl2N4O3
Molecular Weight437.33 g/mol
Exact Mass436.11
IUPAC Namemethyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)OC)C3=O)cc2)cc1Cl
InChIInChI=1S/C20H21ClN4O3.ClH/c1-28-18(26)8-9-24-10-11-25(20(24)27)15-5-2-13(3-6-15)14-4-7-16(19(22)23)17(21)12-14;/h2-7,12H,8-11H2,1H3,(H3,22,23);1H
InChIKeyFWGLBNDGBVKEGP-UHFFFAOYSA-N
XLogP3.52
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride (CID 22098639) is methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)OC)C3=O)cc2)cc1Cl.
What is the InChIKey of methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride?
The InChIKey is FWGLBNDGBVKEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3.ClH/c1-28-18(26)8-9-24-10-11-25(20(24)27)15-5-2-13(3-6-15)14-4-7-16(19(22)23)17(21)12-14;/h2-7,12H,8-11H2,1H3,(H3,22,23);1H.
What are the key properties of methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride?
methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride has a molecular weight of 437.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(4-carbamimidoyl-3-chlorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride is sourced from PubChem (CID 22098639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).