methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate

C18H35N3O2 — CID 111608920

IUPACmethyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NCCCCC1CCCC1
InChIInChI=1S/C18H35N3O2/c1-19-18(20-14-8-3-4-13-17(22)23-2)21-15-9-7-12-16-10-5-6-11-16/h16H,3-15H2,1-2H3,(H2,19,20,21)
InChIKeyBZMTVINPEACRAY-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.25
Rot. Bonds11

About methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate

methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate (PubChem CID 111608920) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate
PubChem CID111608920
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Namemethyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NCCCCC1CCCC1
InChIInChI=1S/C18H35N3O2/c1-19-18(20-14-8-3-4-13-17(22)23-2)21-15-9-7-12-16-10-5-6-11-16/h16H,3-15H2,1-2H3,(H2,19,20,21)
InChIKeyBZMTVINPEACRAY-UHFFFAOYSA-N
XLogP3.25
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.25
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 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
CID 111869686
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
1-(3-cyclopentylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111947232
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
1-(3-cyclopentylpropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111404127
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
CID 110965079
methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111261099

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate (CID 111608920) is methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate is C/N=C(\NCCCCCC(=O)OC)NCCCCC1CCCC1.
What is the InChIKey of methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate?
The InChIKey is BZMTVINPEACRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-19-18(20-14-8-3-4-13-17(22)23-2)21-15-9-7-12-16-10-5-6-11-16/h16H,3-15H2,1-2H3,(H2,19,20,21).
What are the key properties of methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate?
methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate has a molecular weight of 325.50 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate is sourced from PubChem (CID 111608920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).