2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide

C24H44IN5O3 — CID 111312967

IUPAC2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(CC)CC)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
InChIInChI=1S/C24H43N5O3.HI/c1-7-25-24(26-17-19(4)28(8-2)9-3)27-18-21(29-12-14-32-15-13-29)20-10-11-22(30-5)23(16-20)31-6;/h10-11,16,19,21H,7-9,12-15,17-18H2,1-6H3,(H2,25,26,27);1H
InChIKeyJBTVEFTXTOQXIE-UHFFFAOYSA-N
MW577.55 g/mol
LogP2.98
Rot. Bonds12

About 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide

2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111312967) has the molecular formula C24H44IN5O3 and a molecular weight of 577.55 g/mol. Its IUPAC name is 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide
PubChem CID111312967
Molecular FormulaC24H44IN5O3
Molecular Weight577.55 g/mol
Exact Mass577.25
IUPAC Name2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(CC)CC)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
InChIInChI=1S/C24H43N5O3.HI/c1-7-25-24(26-17-19(4)28(8-2)9-3)27-18-21(29-12-14-32-15-13-29)20-10-11-22(30-5)23(16-20)31-6;/h10-11,16,19,21H,7-9,12-15,17-18H2,1-6H3,(H2,25,26,27);1H
InChIKeyJBTVEFTXTOQXIE-UHFFFAOYSA-N
XLogP2.98
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.55
LogP ≤ 52.98
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

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111778630
2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110953926
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
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931827
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-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111312854
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-[(3-fluorophenyl)methyl]guanidine
CID 111312998
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313055
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111313102

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide (CID 111312967) is 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)N(CC)CC)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I.
What is the InChIKey of 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is JBTVEFTXTOQXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O3.HI/c1-7-25-24(26-17-19(4)28(8-2)9-3)27-18-21(29-12-14-32-15-13-29)20-10-11-22(30-5)23(16-20)31-6;/h10-11,16,19,21H,7-9,12-15,17-18H2,1-6H3,(H2,25,26,27);1H.
What are the key properties of 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide?
2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 577.55 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111312967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).