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

C19H22F2IN3O3 — CID 111902120

IUPACmethyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C19H21F2N3O3.HI/c1-22-19(24-11-13-9-14(20)5-6-16(13)21)23-10-12-4-7-17(26-2)15(8-12)18(25)27-3;/h4-9H,10-11H2,1-3H3,(H2,22,23,24);1H
InChIKeyXKDFEDHZFHMDTQ-UHFFFAOYSA-N
MW505.30 g/mol
LogP3.24
Rot. Bonds6

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

methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111902120) has the molecular formula C19H22F2IN3O3 and a molecular weight of 505.30 g/mol. Its IUPAC name is methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID111902120
Molecular FormulaC19H22F2IN3O3
Molecular Weight505.30 g/mol
Exact Mass505.07
IUPAC Namemethyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C19H21F2N3O3.HI/c1-22-19(24-11-13-9-14(20)5-6-16(13)21)23-10-12-4-7-17(26-2)15(8-12)18(25)27-3;/h4-9H,10-11H2,1-3H3,(H2,22,23,24);1H
InChIKeyXKDFEDHZFHMDTQ-UHFFFAOYSA-N
XLogP3.24
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.30
LogP ≤ 53.24
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-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111878780
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
methyl 2-methoxy-5-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzoate;hydroiodide
CID 110981218
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903258
methyl 5-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111890874
methyl 5-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111873610
1-[(2,5-difluorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111902346
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111903259

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111902120) is methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide is C/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCc1cc(F)ccc1F.I.
What is the InChIKey of methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is XKDFEDHZFHMDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3.HI/c1-22-19(24-11-13-9-14(20)5-6-16(13)21)23-10-12-4-7-17(26-2)15(8-12)18(25)27-3;/h4-9H,10-11H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 505.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111902120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).