2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C24H38IN5OS — CID 111283552

IUPAC2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(Cc1ccccc1)N(C)C)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C24H37N5OS.HI/c1-4-25-24(26-18-21(28(2)3)17-20-9-6-5-7-10-20)27-19-22(23-11-8-16-31-23)29-12-14-30-15-13-29;/h5-11,16,21-22H,4,12-15,17-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyKIRNNHCQPCLJHI-UHFFFAOYSA-N
MW571.57 g/mol
LogP3.47
Rot. Bonds10

About 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111283552) has the molecular formula C24H38IN5OS and a molecular weight of 571.57 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111283552
Molecular FormulaC24H38IN5OS
Molecular Weight571.57 g/mol
Exact Mass571.18
IUPAC Name2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(Cc1ccccc1)N(C)C)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C24H37N5OS.HI/c1-4-25-24(26-18-21(28(2)3)17-20-9-6-5-7-10-20)27-19-22(23-11-8-16-31-23)29-12-14-30-15-13-29;/h5-11,16,21-22H,4,12-15,17-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyKIRNNHCQPCLJHI-UHFFFAOYSA-N
XLogP3.47
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.57
LogP ≤ 53.47
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

1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284200
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109417477
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284728
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284748
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284199
2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine
CID 110924766
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111283909
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284840
1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111765032
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111606958
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111837598

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111283552) is 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(Cc1ccccc1)N(C)C)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is KIRNNHCQPCLJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5OS.HI/c1-4-25-24(26-18-21(28(2)3)17-20-9-6-5-7-10-20)27-19-22(23-11-8-16-31-23)29-12-14-30-15-13-29;/h5-11,16,21-22H,4,12-15,17-19H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 571.57 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111283552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).