methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide

C13H26IN3O2 — CID 111868883

IUPACmethyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCCCC(=O)OC.I
InChIInChI=1S/C13H25N3O2.HI/c1-3-14-13(16-10-11-7-8-11)15-9-5-4-6-12(17)18-2;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyTXGVWSBLBUMOQL-UHFFFAOYSA-N
MW383.27 g/mol
LogP1.91
Rot. Bonds8

About methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111868883) has the molecular formula C13H26IN3O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111868883
Molecular FormulaC13H26IN3O2
Molecular Weight383.27 g/mol
Exact Mass383.11
IUPAC Namemethyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCCCC(=O)OC.I
InChIInChI=1S/C13H25N3O2.HI/c1-3-14-13(16-10-11-7-8-11)15-9-5-4-6-12(17)18-2;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyTXGVWSBLBUMOQL-UHFFFAOYSA-N
XLogP1.91
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
methyl 5-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111139630
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111405548
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713
methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
CID 111869686
2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111869847
2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530900
methyl 5-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111583883

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide (CID 111868883) is methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide is CCN/C(=N\CC1CC1)NCCCCC(=O)OC.I.
What is the InChIKey of methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is TXGVWSBLBUMOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.HI/c1-3-14-13(16-10-11-7-8-11)15-9-5-4-6-12(17)18-2;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 383.27 g/mol, XLogP of 1.91, 8 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-ethylcarbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111868883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).