1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C24H44IN5O3 — CID 111931827

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I
InChIInChI=1S/C24H43N5O3.HI/c1-8-25-24(26-16-20(18(2)3)29-11-13-32-14-12-29)27-17-21(28(4)5)19-9-10-22(30-6)23(15-19)31-7;/h9-10,15,18,20-21H,8,11-14,16-17H2,1-7H3,(H2,25,26,27);1H
InChIKeyZGHRJMKVJJLAFG-UHFFFAOYSA-N
MW577.55 g/mol
LogP2.84
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111931827) has the molecular formula C24H44IN5O3 and a molecular weight of 577.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111931827
Molecular FormulaC24H44IN5O3
Molecular Weight577.55 g/mol
Exact Mass577.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I
InChIInChI=1S/C24H43N5O3.HI/c1-8-25-24(26-16-20(18(2)3)29-11-13-32-14-12-29)27-17-21(28(4)5)19-9-10-22(30-6)23(15-19)31-7;/h9-10,15,18,20-21H,8,11-14,16-17H2,1-7H3,(H2,25,26,27);1H
InChIKeyZGHRJMKVJJLAFG-UHFFFAOYSA-N
XLogP2.84
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.55
LogP ≤ 52.84
H-Bond Donors ≤ 52
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-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide
CID 111312967
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111778630
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021664
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111312854
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111022101
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709651
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111998747
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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111931827) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is ZGHRJMKVJJLAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O3.HI/c1-8-25-24(26-16-20(18(2)3)29-11-13-32-14-12-29)27-17-21(28(4)5)19-9-10-22(30-6)23(15-19)31-7;/h9-10,15,18,20-21H,8,11-14,16-17H2,1-7H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 577.55 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111931827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).