methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate

C13H27N3O2 — CID 111195200

IUPACmethyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
SMILESCCCCCC(C)N/C(=N/C)NCCC(=O)OC
InChIInChI=1S/C13H27N3O2/c1-5-6-7-8-11(2)16-13(14-3)15-10-9-12(17)18-4/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyJYWYOHLPZFCUMZ-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.68
Rot. Bonds8

About methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate

methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate (PubChem CID 111195200) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
PubChem CID111195200
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Namemethyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
SMILESCCCCCC(C)N/C(=N/C)NCCC(=O)OC
InChIInChI=1S/C13H27N3O2/c1-5-6-7-8-11(2)16-13(14-3)15-10-9-12(17)18-4/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyJYWYOHLPZFCUMZ-UHFFFAOYSA-N
XLogP1.68
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.68
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 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate with MolForge

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Related Compounds

methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
CID 110978019
1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide
CID 111195280
methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
CID 111195815
N-(2-methoxyethyl)-2-[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]acetamide
CID 111212331
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide
CID 111195279

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate?
The IUPAC name of methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate (CID 111195200) is methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate?
The canonical SMILES for methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate is CCCCCC(C)N/C(=N/C)NCCC(=O)OC.
What is the InChIKey of methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate?
The InChIKey is JYWYOHLPZFCUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-6-7-8-11(2)16-13(14-3)15-10-9-12(17)18-4/h11H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate?
methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate has a molecular weight of 257.38 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate is sourced from PubChem (CID 111195200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).