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

C18H30IN3O3 — CID 111162082

IUPACmethyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccc(OC)c(C(=O)OC)c1.I
InChIInChI=1S/C18H29N3O3.HI/c1-5-6-7-8-11-20-18(19-2)21-13-14-9-10-16(23-3)15(12-14)17(22)24-4;/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyRMRKVGHYZXGCRO-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.35
Rot. Bonds9

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

methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111162082) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID111162082
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Namemethyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccc(OC)c(C(=O)OC)c1.I
InChIInChI=1S/C18H29N3O3.HI/c1-5-6-7-8-11-20-18(19-2)21-13-14-9-10-16(23-3)15(12-14)17(22)24-4;/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyRMRKVGHYZXGCRO-UHFFFAOYSA-N
XLogP3.35
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
methyl 5-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111890874
methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111397081
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111230247
methyl 2-methoxy-5-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzoate;hydroiodide
CID 110981218
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111882516
methyl 5-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111873610
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111130402
methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111878780

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111162082) is methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide is CCCCCCN/C(=N\C)NCc1ccc(OC)c(C(=O)OC)c1.I.
What is the InChIKey of methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is RMRKVGHYZXGCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-5-6-7-8-11-20-18(19-2)21-13-14-9-10-16(23-3)15(12-14)17(22)24-4;/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111162082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).