methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

C15H24IN3O2 — CID 111245474

IUPACmethyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCc1ccc(C)cc1)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H23N3O2.HI/c1-11-5-7-13(8-6-11)10-18-15(16-3)17-9-12(2)14(19)20-4;/h5-8,12H,9-10H2,1-4H3,(H2,16,17,18);1H
InChIKeyVQBZIOISWUBQLR-UHFFFAOYSA-N
MW405.28 g/mol
LogP2.09
Rot. Bonds5

About methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111245474) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111245474
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCc1ccc(C)cc1)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H23N3O2.HI/c1-11-5-7-13(8-6-11)10-18-15(16-3)17-9-12(2)14(19)20-4;/h5-8,12H,9-10H2,1-4H3,(H2,16,17,18);1H
InChIKeyVQBZIOISWUBQLR-UHFFFAOYSA-N
XLogP2.09
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111853503
methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111845887
methyl 2-methyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111872599
methyl 2-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111135278
propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111243500
2-methyl-1-[(4-methylphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111794518
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111179975
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111866418
N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111622362

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111245474) is methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(/NCc1ccc(C)cc1)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is VQBZIOISWUBQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.HI/c1-11-5-7-13(8-6-11)10-18-15(16-3)17-9-12(2)14(19)20-4;/h5-8,12H,9-10H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 405.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111245474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).