1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide

C16H37IN4O — CID 110976594

IUPAC1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCCCOC)CC(C)C.I
InChIInChI=1S/C16H36N4O.HI/c1-7-20(8-2)15(12-14(3)4)13-19-16(17-5)18-10-9-11-21-6;/h14-15H,7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyXCKUIQLCQUVQLF-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.56
Rot. Bonds11

About 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 110976594) has the molecular formula C16H37IN4O and a molecular weight of 428.40 g/mol. Its IUPAC name is 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID110976594
Molecular FormulaC16H37IN4O
Molecular Weight428.40 g/mol
Exact Mass428.20
IUPAC Name1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCCCOC)CC(C)C.I
InChIInChI=1S/C16H36N4O.HI/c1-7-20(8-2)15(12-14(3)4)13-19-16(17-5)18-10-9-11-21-6;/h14-15H,7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyXCKUIQLCQUVQLF-UHFFFAOYSA-N
XLogP2.56
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methoxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 110975003
1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643198
1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653392
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973260
1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976604
1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945059
1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974949
1-[2-(diethylamino)-4-methylpentyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111355272
1-[2-(diethylamino)propyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129262
1-(5-methoxypentyl)-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935379
1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111161626
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406816

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (CID 110976594) is 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NCCCOC)CC(C)C.I.
What is the InChIKey of 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is XCKUIQLCQUVQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O.HI/c1-7-20(8-2)15(12-14(3)4)13-19-16(17-5)18-10-9-11-21-6;/h14-15H,7-13H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 428.40 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110976594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).