methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate

C12H23N3O2 — CID 111869686

IUPACmethyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCC1CC1
InChIInChI=1S/C12H23N3O2/c1-13-12(15-9-10-6-7-10)14-8-4-3-5-11(16)17-2/h10H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyXEAJOWMPCCQSJE-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.90
Rot. Bonds7

About methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate

methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate (PubChem CID 111869686) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
PubChem CID111869686
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Namemethyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCC1CC1
InChIInChI=1S/C12H23N3O2/c1-13-12(15-9-10-6-7-10)14-8-4-3-5-11(16)17-2/h10H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyXEAJOWMPCCQSJE-UHFFFAOYSA-N
XLogP0.90
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.90
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'}

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Related Compounds

methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate
CID 111608920
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
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
methyl 5-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]pentanoate
CID 111963053
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168
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 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111384225

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate (CID 111869686) is methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)NCC1CC1.
What is the InChIKey of methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate?
The InChIKey is XEAJOWMPCCQSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-13-12(15-9-10-6-7-10)14-8-4-3-5-11(16)17-2/h10H,3-9H2,1-2H3,(H2,13,14,15).
What are the key properties of methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate?
methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate has a molecular weight of 241.33 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111869686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).