methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide

C19H30IN3O3 — CID 111190193

IUPACmethyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C(=O)OC)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H29N3O3.HI/c1-3-20-19(22-16-8-10-17(23)11-9-16)21-13-12-14-4-6-15(7-5-14)18(24)25-2;/h4-7,16-17,23H,3,8-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyMFZVLVVSAIHYNQ-UHFFFAOYSA-N
MW475.37 g/mol
LogP2.49
Rot. Bonds6

About methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide (PubChem CID 111190193) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
PubChem CID111190193
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Namemethyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C(=O)OC)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H29N3O3.HI/c1-3-20-19(22-16-8-10-17(23)11-9-16)21-13-12-14-4-6-15(7-5-14)18(24)25-2;/h4-7,16-17,23H,3,8-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyMFZVLVVSAIHYNQ-UHFFFAOYSA-N
XLogP2.49
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.49
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 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide with MolForge

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Related Compounds

N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190812
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111978967
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111979444
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111190623
1-cyclopropyl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110987715
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111979205
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111189959
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 111189594
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide (CID 111190193) is methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide is CCN/C(=N\CCc1ccc(C(=O)OC)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide?
The InChIKey is MFZVLVVSAIHYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.HI/c1-3-20-19(22-16-8-10-17(23)11-9-16)21-13-12-14-4-6-15(7-5-14)18(24)25-2;/h4-7,16-17,23H,3,8-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide has a molecular weight of 475.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111190193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).