methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate

C17H27N3O2S — CID 111299071

IUPACmethyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C17H27N3O2S/c1-18-17(19-12-6-5-7-16(21)22-3)20(2)13-14-8-10-15(23-4)11-9-14/h8-11H,5-7,12-13H2,1-4H3,(H,18,19)
InChIKeyYLBMNXUDOCBKTD-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.76
Rot. Bonds8

About methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate

methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate (PubChem CID 111299071) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
PubChem CID111299071
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Namemethyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C17H27N3O2S/c1-18-17(19-12-6-5-7-16(21)22-3)20(2)13-14-8-10-15(23-4)11-9-14/h8-11H,5-7,12-13H2,1-4H3,(H,18,19)
InChIKeyYLBMNXUDOCBKTD-UHFFFAOYSA-N
XLogP2.76
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 5-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate
CID 111293745
methyl 5-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111283030
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718
3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299093
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238
N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide
CID 111299141
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299247
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111299181
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299246
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111299575

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate (CID 111299071) is methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate?
The InChIKey is YLBMNXUDOCBKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-18-17(19-12-6-5-7-16(21)22-3)20(2)13-14-8-10-15(23-4)11-9-14/h8-11H,5-7,12-13H2,1-4H3,(H,18,19).
What are the key properties of methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate?
methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate has a molecular weight of 337.49 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111299071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).