methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

C20H26IN3O2 — CID 111356963

IUPACmethyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C20H25N3O2.HI/c1-21-20(22-14-13-19(24)25-2)23-15-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18H,13-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyDULIYIKGRCWGHY-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.16
Rot. Bonds7

About methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111356963) has the molecular formula C20H26IN3O2 and a molecular weight of 467.35 g/mol. Its IUPAC name is methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111356963
Molecular FormulaC20H26IN3O2
Molecular Weight467.35 g/mol
Exact Mass467.11
IUPAC Namemethyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C20H25N3O2.HI/c1-21-20(22-14-13-19(24)25-2)23-15-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18H,13-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyDULIYIKGRCWGHY-UHFFFAOYSA-N
XLogP3.16
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.16
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

N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111356850
1-(2,2-diphenylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345766
methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111890872
methyl 7-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111326011
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111357216
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-(2,2-diphenylethyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111356803
1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111831101
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111356954
methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
CID 110949926
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111356963) is methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC)NCC(c1ccccc1)c1ccccc1.I.
What is the InChIKey of methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is DULIYIKGRCWGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.HI/c1-21-20(22-14-13-19(24)25-2)23-15-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18H,13-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 467.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111356963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).