1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C25H44IN5O2 — CID 111936678

IUPAC1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(C(CC)CC)N1CCOCC1.I
InChIInChI=1S/C25H43N5O2.HI/c1-4-22(5-2)24(30-13-17-32-18-14-30)20-28-25(26-6-3)27-19-21-7-9-23(10-8-21)29-11-15-31-16-12-29;/h7-10,22,24H,4-6,11-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyVXAXFDVMIMPIDT-UHFFFAOYSA-N
MW573.56 g/mol
LogP3.33
Rot. Bonds10

About 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111936678) has the molecular formula C25H44IN5O2 and a molecular weight of 573.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111936678
Molecular FormulaC25H44IN5O2
Molecular Weight573.56 g/mol
Exact Mass573.25
IUPAC Name1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(C(CC)CC)N1CCOCC1.I
InChIInChI=1S/C25H43N5O2.HI/c1-4-22(5-2)24(30-13-17-32-18-14-30)20-28-25(26-6-3)27-19-21-7-9-23(10-8-21)29-11-15-31-16-12-29;/h7-10,22,24H,4-6,11-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyVXAXFDVMIMPIDT-UHFFFAOYSA-N
XLogP3.33
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936866
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111936352
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326271
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111930174
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111931939
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-pentylguanidine
CID 111128383
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134132
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111659337
1-ethyl-3-(2-methoxyethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110940548
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111936678) is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(C(CC)CC)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VXAXFDVMIMPIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2.HI/c1-4-22(5-2)24(30-13-17-32-18-14-30)20-28-25(26-6-3)27-19-21-7-9-23(10-8-21)29-11-15-31-16-12-29;/h7-10,22,24H,4-6,11-20H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 573.56 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111936678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).