2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C23H39IN4O4 — CID 111190377

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NC1CCC(O)CC1.I
InChIInChI=1S/C23H38N4O4.HI/c1-4-24-23(26-18-6-8-19(28)9-7-18)25-16-20(27-11-13-31-14-12-27)17-5-10-21(29-2)22(15-17)30-3;/h5,10,15,18-20,28H,4,6-9,11-14,16H2,1-3H3,(H2,24,25,26);1H
InChIKeyIZBPKWGEWDEBML-UHFFFAOYSA-N
MW562.49 g/mol
LogP2.55
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111190377) has the molecular formula C23H39IN4O4 and a molecular weight of 562.49 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111190377
Molecular FormulaC23H39IN4O4
Molecular Weight562.49 g/mol
Exact Mass562.20
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NC1CCC(O)CC1.I
InChIInChI=1S/C23H38N4O4.HI/c1-4-24-23(26-18-6-8-19(28)9-7-18)25-16-20(27-11-13-31-14-12-27)17-5-10-21(29-2)22(15-17)30-3;/h5,10,15,18-20,28H,4,6-9,11-14,16H2,1-3H3,(H2,24,25,26);1H
InChIKeyIZBPKWGEWDEBML-UHFFFAOYSA-N
XLogP2.55
TPSA87.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine
CID 111837905
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124419
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941467
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111713651
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188188
1-(3-cyclopropylpropyl)-2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 111795530
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778624
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236654
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189618
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988225
1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110989433
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111778630

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111190377) is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is IZBPKWGEWDEBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4.HI/c1-4-24-23(26-18-6-8-19(28)9-7-18)25-16-20(27-11-13-31-14-12-27)17-5-10-21(29-2)22(15-17)30-3;/h5,10,15,18-20,28H,4,6-9,11-14,16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 562.49 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111190377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).