ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

C16H30IN3O2 — CID 111208241

IUPACethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCCC1=CCCCC1.I
InChIInChI=1S/C16H29N3O2.HI/c1-3-21-15(20)10-7-12-18-16(17-2)19-13-11-14-8-5-4-6-9-14;/h8H,3-7,9-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyRCDJXYVOTTWGOH-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.00
Rot. Bonds8

About ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111208241) has the molecular formula C16H30IN3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111208241
Molecular FormulaC16H30IN3O2
Molecular Weight423.34 g/mol
Exact Mass423.14
IUPAC Nameethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCCC1=CCCCC1.I
InChIInChI=1S/C16H29N3O2.HI/c1-3-21-15(20)10-7-12-18-16(17-2)19-13-11-14-8-5-4-6-9-14;/h8H,3-7,9-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyRCDJXYVOTTWGOH-UHFFFAOYSA-N
XLogP3.00
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.00
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 135031394
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
ethyl N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111828752
ethyl 3-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011450
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111208755
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111208209
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111209587
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 111208241) is ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)NCCC1=CCCCC1.I.
What is the InChIKey of ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is RCDJXYVOTTWGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.HI/c1-3-21-15(20)10-7-12-18-16(17-2)19-13-11-14-8-5-4-6-9-14;/h8H,3-7,9-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111208241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).