2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C19H40IN5O — CID 111055046

IUPAC2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCC1CCN(C(C/N=C(\N)NCCCN2CCOCC2)C(C)C)CC1.I
InChIInChI=1S/C19H39N5O.HI/c1-16(2)18(24-9-5-17(3)6-10-24)15-22-19(20)21-7-4-8-23-11-13-25-14-12-23;/h16-18H,4-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyLPFQTRQPDYFHSJ-UHFFFAOYSA-N
MW481.47 g/mol
LogP1.99
Rot. Bonds8

About 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111055046) has the molecular formula C19H40IN5O and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111055046
Molecular FormulaC19H40IN5O
Molecular Weight481.47 g/mol
Exact Mass481.23
IUPAC Name2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCC1CCN(C(C/N=C(\N)NCCCN2CCOCC2)C(C)C)CC1.I
InChIInChI=1S/C19H39N5O.HI/c1-16(2)18(24-9-5-17(3)6-10-24)15-22-19(20)21-7-4-8-23-11-13-25-14-12-23;/h16-18H,4-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyLPFQTRQPDYFHSJ-UHFFFAOYSA-N
XLogP1.99
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.99
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-[3-(4-methylpiperidin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111034836
2-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111041688
1-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056682
2-(3-ethyl-2-pyrrolidin-1-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111042205
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056058
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
2-[3-(3-methylpiperidin-1-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056935
2-(4-methyl-2-pyrrolidin-1-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111042263
2-[3-(2-methylpropoxy)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111035643
1-(cyclobutylmethyl)-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111055057
1-cyclopropyl-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110925393
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111055046) is 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CC1CCN(C(C/N=C(\N)NCCCN2CCOCC2)C(C)C)CC1.I.
What is the InChIKey of 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is LPFQTRQPDYFHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O.HI/c1-16(2)18(24-9-5-17(3)6-10-24)15-22-19(20)21-7-4-8-23-11-13-25-14-12-23;/h16-18H,4-15H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 481.47 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111055046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).