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

C22H39IN4O3 — CID 111931889

IUPAC1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H38N4O3.HI/c1-5-23-22(25-17-21(18(2)3)26-10-12-28-13-11-26)24-16-19-6-8-20(9-7-19)29-15-14-27-4;/h6-9,18,21H,5,10-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyDIRKLRWTQFFJHE-UHFFFAOYSA-N
MW534.48 g/mol
LogP2.74
Rot. Bonds11

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

1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111931889) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111931889
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H38N4O3.HI/c1-5-23-22(25-17-21(18(2)3)26-10-12-28-13-11-26)24-16-19-6-8-20(9-7-19)29-15-14-27-4;/h6-9,18,21H,5,10-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyDIRKLRWTQFFJHE-UHFFFAOYSA-N
XLogP2.74
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111930174
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
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methylpropyl)guanidine
CID 111180653
N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide
CID 111931028
1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111930493
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111182465
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111879117
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316353
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111931939
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930955
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111007569

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111931889) is 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCOC)cc1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is DIRKLRWTQFFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-5-23-22(25-17-21(18(2)3)26-10-12-28-13-11-26)24-16-19-6-8-20(9-7-19)29-15-14-27-4;/h6-9,18,21H,5,10-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111931889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).