ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide

C13H26IN3O3 — CID 111139440

IUPACethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCC1CCCO1.I
InChIInChI=1S/C13H25N3O3.HI/c1-3-18-12(17)7-4-8-15-13(14-2)16-10-11-6-5-9-19-11;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyMJIQMZHSYWTDFA-UHFFFAOYSA-N
MW399.27 g/mol
LogP1.29
Rot. Bonds7

About ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111139440) has the molecular formula C13H26IN3O3 and a molecular weight of 399.27 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111139440
Molecular FormulaC13H26IN3O3
Molecular Weight399.27 g/mol
Exact Mass399.10
IUPAC Nameethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCC1CCCO1.I
InChIInChI=1S/C13H25N3O3.HI/c1-3-18-12(17)7-4-8-15-13(14-2)16-10-11-6-5-9-19-11;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyMJIQMZHSYWTDFA-UHFFFAOYSA-N
XLogP1.29
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate
CID 60687916
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111137582
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine;hydroiodide
CID 111587832
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 103872319
ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111390553
methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111408003
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide (CID 111139440) is ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)NCC1CCCO1.I.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is MJIQMZHSYWTDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3.HI/c1-3-18-12(17)7-4-8-15-13(14-2)16-10-11-6-5-9-19-11;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 399.27 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111139440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).