2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C21H37IN4O — CID 111017602

IUPAC2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCCOc2ccc(C)cc2)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-4-14-25-15-11-19(12-16-25)24-21(22-3)23-13-5-6-17-26-20-9-7-18(2)8-10-20;/h7-10,19H,4-6,11-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyUGACTPAHMPCYCT-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.81
Rot. Bonds9

About 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017602) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017602
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCCOc2ccc(C)cc2)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-4-14-25-15-11-19(12-16-25)24-21(22-3)23-13-5-6-17-26-20-9-7-18(2)8-10-20;/h7-10,19H,4-6,11-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyUGACTPAHMPCYCT-UHFFFAOYSA-N
XLogP3.81
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.81
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-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018125
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317455
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017198
2-methyl-1-(1-propylpiperidin-4-yl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111834531
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017070
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018217
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019565
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111692935
2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017602) is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCCCCOc2ccc(C)cc2)CC1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is UGACTPAHMPCYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-4-14-25-15-11-19(12-16-25)24-21(22-3)23-13-5-6-17-26-20-9-7-18(2)8-10-20;/h7-10,19H,4-6,11-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).