1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C21H45IN4O2 — CID 111644681

IUPAC1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCCCCCN(C)C.I
InChIInChI=1S/C21H44N4O2.HI/c1-4-22-21(23-13-8-6-5-7-9-15-25(2)3)24-14-10-16-27-19-20-11-17-26-18-12-20;/h20H,4-19H2,1-3H3,(H2,22,23,24);1H
InChIKeyWYWWYNFWWSGYAS-UHFFFAOYSA-N
MW512.52 g/mol
LogP3.50
Rot. Bonds15

About 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111644681) has the molecular formula C21H45IN4O2 and a molecular weight of 512.52 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111644681
Molecular FormulaC21H45IN4O2
Molecular Weight512.52 g/mol
Exact Mass512.26
IUPAC Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCCCCCN(C)C.I
InChIInChI=1S/C21H44N4O2.HI/c1-4-22-21(23-13-8-6-5-7-9-15-25(2)3)24-14-10-16-27-19-20-11-17-26-18-12-20;/h20H,4-19H2,1-3H3,(H2,22,23,24);1H
InChIKeyWYWWYNFWWSGYAS-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644682
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642233
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643071
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643873
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791
3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111642133
2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide
CID 111392852
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988330

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111644681) is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCCCCCCN(C)C.I.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is WYWWYNFWWSGYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O2.HI/c1-4-22-21(23-13-8-6-5-7-9-15-25(2)3)24-14-10-16-27-19-20-11-17-26-18-12-20;/h20H,4-19H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 512.52 g/mol, XLogP of 3.50, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111644681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).