propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide

C12H26IN3O2 — CID 110944771

IUPACpropan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCCC(C)N/C(=N/C)NCCC(=O)OC(C)C.I
InChIInChI=1S/C12H25N3O2.HI/c1-6-10(4)15-12(13-5)14-8-7-11(16)17-9(2)3;/h9-10H,6-8H2,1-5H3,(H2,13,14,15);1H
InChIKeyFMFUXKZBQPSXOR-UHFFFAOYSA-N
MW371.26 g/mol
LogP1.91
Rot. Bonds6

About propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide

propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide (PubChem CID 110944771) has the molecular formula C12H26IN3O2 and a molecular weight of 371.26 g/mol. Its IUPAC name is propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide
PubChem CID110944771
Molecular FormulaC12H26IN3O2
Molecular Weight371.26 g/mol
Exact Mass371.11
IUPAC Namepropan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCCC(C)N/C(=N/C)NCCC(=O)OC(C)C.I
InChIInChI=1S/C12H25N3O2.HI/c1-6-10(4)15-12(13-5)14-8-7-11(16)17-9(2)3;/h9-10H,6-8H2,1-5H3,(H2,13,14,15);1H
InChIKeyFMFUXKZBQPSXOR-UHFFFAOYSA-N
XLogP1.91
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 51.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111002734
methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
CID 111195200
1-butan-2-yl-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 110946213
propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111372404
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111243500
propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111648953
1-butan-2-yl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 110943648
N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 110942520
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide
CID 110979277

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide (CID 110944771) is propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide is CCC(C)N/C(=N/C)NCCC(=O)OC(C)C.I.
What is the InChIKey of propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide?
The InChIKey is FMFUXKZBQPSXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2.HI/c1-6-10(4)15-12(13-5)14-8-7-11(16)17-9(2)3;/h9-10H,6-8H2,1-5H3,(H2,13,14,15);1H.
What are the key properties of propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide?
propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide has a molecular weight of 371.26 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide is sourced from PubChem (CID 110944771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).