methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide

C22H28ClIN4O3 — CID 109464013

IUPACmethyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)OC)c(OC)c1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C22H27ClN4O3.HI/c1-24-22(25-13-15-7-8-19(21(28)30-3)20(11-15)29-2)26-17-9-10-27(14-17)18-6-4-5-16(23)12-18;/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H2,24,25,26);1H
InChIKeyXMKXWTIGFYFZOS-UHFFFAOYSA-N
MW558.85 g/mol
LogP3.70
Rot. Bonds6

About methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 109464013) has the molecular formula C22H28ClIN4O3 and a molecular weight of 558.85 g/mol. Its IUPAC name is methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID109464013
Molecular FormulaC22H28ClIN4O3
Molecular Weight558.85 g/mol
Exact Mass558.09
IUPAC Namemethyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)OC)c(OC)c1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C22H27ClN4O3.HI/c1-24-22(25-13-15-7-8-19(21(28)30-3)20(11-15)29-2)26-17-9-10-27(14-17)18-6-4-5-16(23)12-18;/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H2,24,25,26);1H
InChIKeyXMKXWTIGFYFZOS-UHFFFAOYSA-N
XLogP3.70
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.85
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide with MolForge

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Related Compounds

methyl 2-methoxy-5-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111923680
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109463283
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 109464033
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909616
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111917049
1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 109462831
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 109464013) is methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide is C/N=C(\NCc1ccc(C(=O)OC)c(OC)c1)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is XMKXWTIGFYFZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3.HI/c1-24-22(25-13-15-7-8-19(21(28)30-3)20(11-15)29-2)26-17-9-10-27(14-17)18-6-4-5-16(23)12-18;/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 558.85 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 109464013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).