methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide

C13H26IN3O2 — CID 109496058

IUPACmethyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCC(C)C(=O)OC.I
InChIInChI=1S/C13H25N3O2.HI/c1-6-7-8-9-16(4)13(14-3)15-10-11(2)12(17)18-5;/h6,11H,1,7-10H2,2-5H3,(H,14,15);1H
InChIKeyOWRFYAFJXXYIGM-UHFFFAOYSA-N
MW383.27 g/mol
LogP1.89
Rot. Bonds7

About methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide

methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide (PubChem CID 109496058) has the molecular formula C13H26IN3O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
PubChem CID109496058
Molecular FormulaC13H26IN3O2
Molecular Weight383.27 g/mol
Exact Mass383.11
IUPAC Namemethyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCC(C)C(=O)OC.I
InChIInChI=1S/C13H25N3O2.HI/c1-6-7-8-9-16(4)13(14-3)15-10-11(2)12(17)18-5;/h6,11H,1,7-10H2,2-5H3,(H,14,15);1H
InChIKeyOWRFYAFJXXYIGM-UHFFFAOYSA-N
XLogP1.89
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(dimethylamino)-4-methylpentyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496708
3-[2-[cyclopropyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499441
3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483768
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide
CID 109496205
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497405
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate
CID 109483865
ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
CID 109499270
3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499525

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide (CID 109496058) is methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide is C=CCCCN(C)/C(=N/C)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
The InChIKey is OWRFYAFJXXYIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.HI/c1-6-7-8-9-16(4)13(14-3)15-10-11(2)12(17)18-5;/h6,11H,1,7-10H2,2-5H3,(H,14,15);1H.
What are the key properties of methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide has a molecular weight of 383.27 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 109496058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).