methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate

C11H23N3O2 — CID 110978019

IUPACmethyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCC(=O)OC)NCCC(C)C
InChIInChI=1S/C11H23N3O2/c1-9(2)5-7-13-11(12-3)14-8-6-10(15)16-4/h9H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyIZMIHFWGBZLBPW-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.76
Rot. Bonds6

About methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate

methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate (PubChem CID 110978019) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
PubChem CID110978019
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Namemethyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCC(=O)OC)NCCC(C)C
InChIInChI=1S/C11H23N3O2/c1-9(2)5-7-13-11(12-3)14-8-6-10(15)16-4/h9H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyIZMIHFWGBZLBPW-UHFFFAOYSA-N
XLogP0.76
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111247572
methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111890872
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
CID 111195200
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide
CID 110979277
ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate (CID 110978019) is methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate is C/N=C(/NCCC(=O)OC)NCCC(C)C.
What is the InChIKey of methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate?
The InChIKey is IZMIHFWGBZLBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-9(2)5-7-13-11(12-3)14-8-6-10(15)16-4/h9H,5-8H2,1-4H3,(H2,12,13,14).
What are the key properties of methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate?
methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate has a molecular weight of 229.32 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 110978019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).