methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide

C20H25ClIN3O3 — CID 111882516

IUPACmethyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1ccc(OC)c(C(=O)OC)c1.I
InChIInChI=1S/C20H24ClN3O3.HI/c1-22-20(23-11-10-15-6-4-5-7-17(15)21)24-13-14-8-9-18(26-2)16(12-14)19(25)27-3;/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,24);1H
InChIKeyHTBJLQISGGCKRC-UHFFFAOYSA-N
MW517.80 g/mol
LogP3.66
Rot. Bonds7

About methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111882516) has the molecular formula C20H25ClIN3O3 and a molecular weight of 517.80 g/mol. Its IUPAC name is methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID111882516
Molecular FormulaC20H25ClIN3O3
Molecular Weight517.80 g/mol
Exact Mass517.06
IUPAC Namemethyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1ccc(OC)c(C(=O)OC)c1.I
InChIInChI=1S/C20H24ClN3O3.HI/c1-22-20(23-11-10-15-6-4-5-7-17(15)21)24-13-14-8-9-18(26-2)16(12-14)19(25)27-3;/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,24);1H
InChIKeyHTBJLQISGGCKRC-UHFFFAOYSA-N
XLogP3.66
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.80
LogP ≤ 53.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide with MolForge

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Related Compounds

methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111193715
methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111230247
2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111883005
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111162082
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111882796
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111878780
methyl 2-methoxy-5-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzoate;hydroiodide
CID 110981218
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
methyl 2-methoxy-5-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111259490

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111882516) is methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide is C/N=C(\NCCc1ccccc1Cl)NCc1ccc(OC)c(C(=O)OC)c1.I.
What is the InChIKey of methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is HTBJLQISGGCKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3.HI/c1-22-20(23-11-10-15-6-4-5-7-17(15)21)24-13-14-8-9-18(26-2)16(12-14)19(25)27-3;/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 517.80 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111882516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).