methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide

C16H26IN3O2S — CID 111628427

IUPACmethyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-17-16(18-10-4-5-11-22-3)19-12-13-6-8-14(9-7-13)15(20)21-2;/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyGWLMSYNTLCPFGO-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.90
Rot. Bonds8

About methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide

methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111628427) has the molecular formula C16H26IN3O2S and a molecular weight of 451.37 g/mol. Its IUPAC name is methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111628427
Molecular FormulaC16H26IN3O2S
Molecular Weight451.37 g/mol
Exact Mass451.08
IUPAC Namemethyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-17-16(18-10-4-5-11-22-3)19-12-13-6-8-14(9-7-13)15(20)21-2;/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyGWLMSYNTLCPFGO-UHFFFAOYSA-N
XLogP2.90
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.90
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'}

Analyze methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide with MolForge

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Related Compounds

N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 111628536
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111628299
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
2-methyl-1-(4-methylsulfanylbutyl)-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111626697
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629077
1-[4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111626241
N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111626391
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627633
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111346125
methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162309
methyl 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162239

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111628427) is methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide is C/N=C(\NCCCCSC)NCc1ccc(C(=O)OC)cc1.I.
What is the InChIKey of methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is GWLMSYNTLCPFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.HI/c1-17-16(18-10-4-5-11-22-3)19-12-13-6-8-14(9-7-13)15(20)21-2;/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 451.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111628427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).