1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C21H31IN4O2S — CID 111257928

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-3-22-21(23-15-19-5-4-14-28-19)24-16-20(25-10-12-27-13-11-25)17-6-8-18(26-2)9-7-17;/h4-9,14,20H,3,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyCAVXOAQVHCPMAT-UHFFFAOYSA-N
MW530.48 g/mol
LogP3.50
Rot. Bonds8

About 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111257928) has the molecular formula C21H31IN4O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111257928
Molecular FormulaC21H31IN4O2S
Molecular Weight530.48 g/mol
Exact Mass530.12
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-3-22-21(23-15-19-5-4-14-28-19)24-16-20(25-10-12-27-13-11-25)17-6-8-18(26-2)9-7-17;/h4-9,14,20H,3,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyCAVXOAQVHCPMAT-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 53.50
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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111216037
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111837815
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111309558
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969929
N-ethyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111309369
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111309128
1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259389
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111606918
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111309564
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 102555662
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111311949

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111257928) is 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCC(c1ccc(OC)cc1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CAVXOAQVHCPMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-3-22-21(23-15-19-5-4-14-28-19)24-16-20(25-10-12-27-13-11-25)17-6-8-18(26-2)9-7-17;/h4-9,14,20H,3,10-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111257928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).