1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C24H42IN5O2 — CID 111003562

IUPAC1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C24H41N5O2.HI/c1-3-25-23(27-19-21-7-9-22(10-8-21)26-13-16-30-2)28-20-24(11-5-4-6-12-24)29-14-17-31-18-15-29;/h7-10,26H,3-6,11-20H2,1-2H3,(H2,25,27,28);1H
InChIKeyVJCFVMSLQHFZBY-UHFFFAOYSA-N
MW559.54 g/mol
LogP3.45
Rot. Bonds10

About 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111003562) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111003562
Molecular FormulaC24H42IN5O2
Molecular Weight559.54 g/mol
Exact Mass559.24
IUPAC Name1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C24H41N5O2.HI/c1-3-25-23(27-19-21-7-9-22(10-8-21)26-13-16-30-2)28-20-24(11-5-4-6-12-24)29-14-17-31-18-15-29;/h7-10,26H,3-6,11-20H2,1-2H3,(H2,25,27,28);1H
InChIKeyVJCFVMSLQHFZBY-UHFFFAOYSA-N
XLogP3.45
TPSA70.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791249
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004388
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375277
3-[[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111003288
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111233272
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411746
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111771472
1-ethyl-3-(2-methoxyethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110940548
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421124
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394518
2-[3-[[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111759796
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111638724

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111003562) is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCC1(N2CCOCC2)CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is VJCFVMSLQHFZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-3-25-23(27-19-21-7-9-22(10-8-21)26-13-16-30-2)28-20-24(11-5-4-6-12-24)29-14-17-31-18-15-29;/h7-10,26H,3-6,11-20H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111003562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).