methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide

C17H34IN3O3 — CID 109476604

IUPACmethyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCC(C)C(=O)OC.I
InChIInChI=1S/C17H33N3O3.HI/c1-4-18-16(19-12-14(2)15(22)23-3)20-13-17(10-11-21)8-6-5-7-9-17;/h14,21H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyNQHXCIROSLEIPC-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.30
Rot. Bonds8

About methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide (PubChem CID 109476604) has the molecular formula C17H34IN3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide
PubChem CID109476604
Molecular FormulaC17H34IN3O3
Molecular Weight455.38 g/mol
Exact Mass455.16
IUPAC Namemethyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCC(C)C(=O)OC.I
InChIInChI=1S/C17H33N3O3.HI/c1-4-18-16(19-12-14(2)15(22)23-3)20-13-17(10-11-21)8-6-5-7-9-17;/h14,21H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyNQHXCIROSLEIPC-UHFFFAOYSA-N
XLogP2.30
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methoxyethyl)guanidine
CID 109477564
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477790
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476862
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109477383
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477392
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 109478079
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563
methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111855798
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477303
2-cyclopentyl-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 109476581

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide (CID 109476604) is methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC1(CCO)CCCCC1)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is NQHXCIROSLEIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3.HI/c1-4-18-16(19-12-14(2)15(22)23-3)20-13-17(10-11-21)8-6-5-7-9-17;/h14,21H,4-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 455.38 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 109476604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).