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

C23H39IN4O3 — CID 111713651

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N/CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCC.I
InChIInChI=1S/C23H38N4O3.HI/c1-5-7-17-14-19(17)26-23(24-6-2)25-16-20(27-10-12-30-13-11-27)18-8-9-21(28-3)22(15-18)29-4;/h8-9,15,17,19-20H,5-7,10-14,16H2,1-4H3,(H2,24,25,26);1H
InChIKeyADHDQKZJGZKTJL-UHFFFAOYSA-N
MW546.49 g/mol
LogP3.44
Rot. Bonds10

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

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide (PubChem CID 111713651) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
PubChem CID111713651
Molecular FormulaC23H39IN4O3
Molecular Weight546.49 g/mol
Exact Mass546.21
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N/CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCC.I
InChIInChI=1S/C23H38N4O3.HI/c1-5-7-17-14-19(17)26-23(24-6-2)25-16-20(27-10-12-30-13-11-27)18-8-9-21(28-3)22(15-18)29-4;/h8-9,15,17,19-20H,5-7,10-14,16H2,1-4H3,(H2,24,25,26);1H
InChIKeyADHDQKZJGZKTJL-UHFFFAOYSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190377
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-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188188
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine
CID 111837905
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
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111778630
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313055
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(2-propylcyclopropyl)guanidine
CID 111713658
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111312854

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide (CID 111713651) is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide is CCCC1CC1N/C(=N/CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCC.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The InChIKey is ADHDQKZJGZKTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-5-7-17-14-19(17)26-23(24-6-2)25-16-20(27-10-12-30-13-11-27)18-8-9-21(28-3)22(15-18)29-4;/h8-9,15,17,19-20H,5-7,10-14,16H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111713651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).