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

C20H30IN3O2 — CID 111209012

IUPACmethyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C20H29N3O2.HI/c1-21-20(22-14-12-16-6-4-3-5-7-16)23-15-13-17-8-10-18(11-9-17)19(24)25-2;/h6,8-11H,3-5,7,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyDKLMVLTZKMBZJC-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.69
Rot. Bonds7

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

methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111209012) has the molecular formula C20H30IN3O2 and a molecular weight of 471.38 g/mol. Its IUPAC name is methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
PubChem CID111209012
Molecular FormulaC20H30IN3O2
Molecular Weight471.38 g/mol
Exact Mass471.14
IUPAC Namemethyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C20H29N3O2.HI/c1-21-20(22-14-12-16-6-4-3-5-7-16)23-15-13-17-8-10-18(11-9-17)19(24)25-2;/h6,8-11H,3-5,7,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyDKLMVLTZKMBZJC-UHFFFAOYSA-N
XLogP3.69
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.69
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide with MolForge

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111208755
methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
CID 30500473
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560
methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
CID 110958927
N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111209012) is methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide is C/N=C(\NCCC1=CCCCC1)NCCc1ccc(C(=O)OC)cc1.I.
What is the InChIKey of methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The InChIKey is DKLMVLTZKMBZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.HI/c1-21-20(22-14-12-16-6-4-3-5-7-16)23-15-13-17-8-10-18(11-9-17)19(24)25-2;/h6,8-11H,3-5,7,12-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 471.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111209012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).