methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

C18H28N4O3 — CID 111668666

IUPACmethyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)C(=O)OC
InChIInChI=1S/C18H28N4O3/c1-13(17(24)25-5)12-21-18(19-2)20-10-9-14-7-6-8-15(11-14)16(23)22(3)4/h6-8,11,13H,9-10,12H2,1-5H3,(H2,19,20,21)
InChIKeyIAUZWFVGNJOINV-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.90
Rot. Bonds7

About methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111668666) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
PubChem CID111668666
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namemethyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)C(=O)OC
InChIInChI=1S/C18H28N4O3/c1-13(17(24)25-5)12-21-18(19-2)20-10-9-14-7-6-8-15(11-14)16(23)22(3)4/h6-8,11,13H,9-10,12H2,1-5H3,(H2,19,20,21)
InChIKeyIAUZWFVGNJOINV-UHFFFAOYSA-N
XLogP0.90
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.90
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'}

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Related Compounds

methyl 2-methyl-3-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]propanoate
CID 111631562
3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668640
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
methyl 2-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111135278
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111670384
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668691
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669742
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (CID 111668666) is methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is IAUZWFVGNJOINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13(17(24)25-5)12-21-18(19-2)20-10-9-14-7-6-8-15(11-14)16(23)22(3)4/h6-8,11,13H,9-10,12H2,1-5H3,(H2,19,20,21).
What are the key properties of methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 348.45 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111668666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).