1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

C17H29IN4O — CID 111759192

IUPAC1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccnc(OCC2CC2)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-13(2)6-8-20-17(18-3)21-11-15-7-9-19-16(10-15)22-12-14-4-5-14;/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyBEZDSSXIFHCJOU-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.20
Rot. Bonds8

About 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111759192) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111759192
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccnc(OCC2CC2)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-13(2)6-8-20-17(18-3)21-11-15-7-9-19-16(10-15)22-12-14-4-5-14;/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyBEZDSSXIFHCJOU-UHFFFAOYSA-N
XLogP3.20
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111758635
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977016
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111759080
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977657
1-(3-cyclohexyloxypropyl)-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111768355
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766462
1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111762951
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760051
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401693
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717269
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400474

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 111759192) is 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCc1ccnc(OCC2CC2)c1.I.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is BEZDSSXIFHCJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-13(2)6-8-20-17(18-3)21-11-15-7-9-19-16(10-15)22-12-14-4-5-14;/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111759192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).