methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

C18H28IN3O2 — CID 111854831

IUPACmethyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-14(16(22)23-3)12-20-17(19-2)21-13-18(10-7-11-18)15-8-5-4-6-9-15;/h4-6,8-9,14H,7,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyVXEXVIZWQIQIER-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.70
Rot. Bonds6

About methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111854831) has the molecular formula C18H28IN3O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111854831
Molecular FormulaC18H28IN3O2
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-14(16(22)23-3)12-20-17(19-2)21-13-18(10-7-11-18)15-8-5-4-6-9-15;/h4-6,8-9,14H,7,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyVXEXVIZWQIQIER-UHFFFAOYSA-N
XLogP2.70
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.70
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 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate
CID 111852592
methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111580877
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111854649
methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111855798
N-[2-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111855335
methyl 2-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111135278
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111856360
2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111855179
1-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111854681
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-prop-2-enylguanidine
CID 110982833
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111854831) is methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCC(C)C(=O)OC)NCC1(c2ccccc2)CCC1.I.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is VXEXVIZWQIQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.HI/c1-14(16(22)23-3)12-20-17(19-2)21-13-18(10-7-11-18)15-8-5-4-6-9-15;/h4-6,8-9,14H,7,10-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 2.70, 6 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-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111854831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).