methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate

C17H35N3O2 — CID 111204694

IUPACmethyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCCCC(C)C)NCCCCC(=O)OC
InChIInChI=1S/C17H35N3O2/c1-15(2)11-7-5-6-9-13-19-17(18-3)20-14-10-8-12-16(21)22-4/h15H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyYDWYVBPMGFIGKQ-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.10
Rot. Bonds12

About methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate

methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate (PubChem CID 111204694) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
PubChem CID111204694
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Namemethyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCCCC(C)C)NCCCCC(=O)OC
InChIInChI=1S/C17H35N3O2/c1-15(2)11-7-5-6-9-13-19-17(18-3)20-14-10-8-12-16(21)22-4/h15H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyYDWYVBPMGFIGKQ-UHFFFAOYSA-N
XLogP3.10
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
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'}

Analyze methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate with MolForge

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Related Compounds

methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
methyl 21-methyldocosanoate
CID 14178788
methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
CID 110978019
ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
1-(2-methoxyethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 110941010
methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111692592
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate (CID 111204694) is methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate is C/N=C(\NCCCCCCC(C)C)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate?
The InChIKey is YDWYVBPMGFIGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-15(2)11-7-5-6-9-13-19-17(18-3)20-14-10-8-12-16(21)22-4/h15H,5-14H2,1-4H3,(H2,18,19,20).
What are the key properties of methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate?
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate has a molecular weight of 313.49 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111204694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).