methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate

C15H31N3O2 — CID 111195178

IUPACmethyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
SMILESCCCCCC(C)N/C(=N/C)NCCCCC(=O)OC
InChIInChI=1S/C15H31N3O2/c1-5-6-7-10-13(2)18-15(16-3)17-12-9-8-11-14(19)20-4/h13H,5-12H2,1-4H3,(H2,16,17,18)
InChIKeyWAEZNPDQPLFUKR-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.46
Rot. Bonds10

About methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate

methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate (PubChem CID 111195178) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
PubChem CID111195178
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Namemethyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
SMILESCCCCCC(C)N/C(=N/C)NCCCCC(=O)OC
InChIInChI=1S/C15H31N3O2/c1-5-6-7-10-13(2)18-15(16-3)17-12-9-8-11-14(19)20-4/h13H,5-12H2,1-4H3,(H2,16,17,18)
InChIKeyWAEZNPDQPLFUKR-UHFFFAOYSA-N
XLogP2.46
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.46
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-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate with MolForge

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Related Compounds

methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
CID 111195200
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
CID 111172561
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
CID 111793759
1-butan-2-yl-3-hexyl-2-methylguanidine
CID 110944622

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate?
The IUPAC name of methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate (CID 111195178) is methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate?
The canonical SMILES for methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate is CCCCCC(C)N/C(=N/C)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate?
The InChIKey is WAEZNPDQPLFUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-5-6-7-10-13(2)18-15(16-3)17-12-9-8-11-14(19)20-4/h13H,5-12H2,1-4H3,(H2,16,17,18).
What are the key properties of methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate?
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate has a molecular weight of 285.43 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate is sourced from PubChem (CID 111195178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).