methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide

C14H22IN3O2 — CID 111063956

IUPACmethyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCOC(=O)CCN/C(=N/Cc1ccccc1)N(C)C.I
InChIInChI=1S/C14H21N3O2.HI/c1-17(2)14(15-10-9-13(18)19-3)16-11-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3,(H,15,16);1H
InChIKeyQSRRMHQZXCUAFS-UHFFFAOYSA-N
MW391.25 g/mol
LogP1.87
Rot. Bonds5

About methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide

methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide (PubChem CID 111063956) has the molecular formula C14H22IN3O2 and a molecular weight of 391.25 g/mol. Its IUPAC name is methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
PubChem CID111063956
Molecular FormulaC14H22IN3O2
Molecular Weight391.25 g/mol
Exact Mass391.08
IUPAC Namemethyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCOC(=O)CCN/C(=N/Cc1ccccc1)N(C)C.I
InChIInChI=1S/C14H21N3O2.HI/c1-17(2)14(15-10-9-13(18)19-3)16-11-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3,(H,15,16);1H
InChIKeyQSRRMHQZXCUAFS-UHFFFAOYSA-N
XLogP1.87
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
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

propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate
CID 111037142
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115
2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
CID 111587965
N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide
CID 111043356
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074992
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide (CID 111063956) is methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide is COC(=O)CCN/C(=N/Cc1ccccc1)N(C)C.I.
What is the InChIKey of methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide?
The InChIKey is QSRRMHQZXCUAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.HI/c1-17(2)14(15-10-9-13(18)19-3)16-11-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3,(H,15,16);1H.
What are the key properties of methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide?
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide has a molecular weight of 391.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide is sourced from PubChem (CID 111063956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).