methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide

C15H24IN3O3 — CID 111337633

IUPACmethyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide
SMILESC/N=C(\NC)NCc1ccc(OCCCC(=O)OC)cc1.I
InChIInChI=1S/C15H23N3O3.HI/c1-16-15(17-2)18-11-12-6-8-13(9-7-12)21-10-4-5-14(19)20-3;/h6-9H,4-5,10-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyXJZGFVZGIXMVNY-UHFFFAOYSA-N
MW421.28 g/mol
LogP1.93
Rot. Bonds7

About methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide

methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide (PubChem CID 111337633) has the molecular formula C15H24IN3O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide
PubChem CID111337633
Molecular FormulaC15H24IN3O3
Molecular Weight421.28 g/mol
Exact Mass421.09
IUPAC Namemethyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide
SMILESC/N=C(\NC)NCc1ccc(OCCCC(=O)OC)cc1.I
InChIInChI=1S/C15H23N3O3.HI/c1-16-15(17-2)18-11-12-6-8-13(9-7-12)21-10-4-5-14(19)20-3;/h6-9H,4-5,10-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyXJZGFVZGIXMVNY-UHFFFAOYSA-N
XLogP1.93
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate
CID 111337634
methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate
CID 119787949
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
1,2-dimethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110913272
4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873230
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 6-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]hexanoate
CID 111245449
1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893146
N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276392
methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate
CID 119787943
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2,3-dimethylguanidine
CID 86777560

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide?
The IUPAC name of methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide (CID 111337633) is methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide.
What is the SMILES notation for methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide?
The canonical SMILES for methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide is C/N=C(\NC)NCc1ccc(OCCCC(=O)OC)cc1.I.
What is the InChIKey of methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide?
The InChIKey is XJZGFVZGIXMVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.HI/c1-16-15(17-2)18-11-12-6-8-13(9-7-12)21-10-4-5-14(19)20-3;/h6-9H,4-5,10-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide?
methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide has a molecular weight of 421.28 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide is sourced from PubChem (CID 111337633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).