methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C22H36IN3O4 — CID 109477962

IUPACmethyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C22H35N3O4.HI/c1-4-23-21(25-16-22(12-13-26)10-6-5-7-11-22)24-15-17-8-9-19(28-2)18(14-17)20(27)29-3;/h8-9,14,26H,4-7,10-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyAWZJGGZDXISEPJ-UHFFFAOYSA-N
MW533.45 g/mol
LogP3.49
Rot. Bonds9

About methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 109477962) has the molecular formula C22H36IN3O4 and a molecular weight of 533.45 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID109477962
Molecular FormulaC22H36IN3O4
Molecular Weight533.45 g/mol
Exact Mass533.18
IUPAC Namemethyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C22H35N3O4.HI/c1-4-23-21(25-16-22(12-13-26)10-6-5-7-11-22)24-15-17-8-9-19(28-2)18(14-17)20(27)29-3;/h8-9,14,26H,4-7,10-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyAWZJGGZDXISEPJ-UHFFFAOYSA-N
XLogP3.49
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109477371
methyl 5-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111180952
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109476609
3-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109477719
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477657
4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109477037
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477295
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111130402
methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 110965590
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478017
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111001437
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477183

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 109477962) is methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCC1(CCO)CCCCC1.I.
What is the InChIKey of methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is AWZJGGZDXISEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4.HI/c1-4-23-21(25-16-22(12-13-26)10-6-5-7-11-22)24-15-17-8-9-19(28-2)18(14-17)20(27)29-3;/h8-9,14,26H,4-7,10-13,15-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 533.45 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 109477962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).