1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C18H31IN4 — CID 111056937

IUPAC1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCCN2CCCC(C)C2)cc1.I
InChIInChI=1S/C18H30N4.HI/c1-3-16-7-9-17(10-8-16)21-18(19)20-11-5-13-22-12-4-6-15(2)14-22;/h7-10,15H,3-6,11-14H2,1-2H3,(H3,19,20,21);1H
InChIKeyJNGHEDUAHIUDPQ-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111056937) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111056937
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCCN2CCCC(C)C2)cc1.I
InChIInChI=1S/C18H30N4.HI/c1-3-16-7-9-17(10-8-16)21-18(19)20-11-5-13-22-12-4-6-15(2)14-22;/h7-10,15H,3-6,11-14H2,1-2H3,(H3,19,20,21);1H
InChIKeyJNGHEDUAHIUDPQ-UHFFFAOYSA-N
XLogP3.72
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111060264
1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056904
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056835
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056891
1-cyclohexyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111056913
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056892
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine
CID 111057526
1-butyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111060231
2-[3-(3-methylpiperidin-1-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056935
2-[3-(3-methylpiperidin-1-yl)propyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111056945
1-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111056854

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111056937) is 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CCCN2CCCC(C)C2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is JNGHEDUAHIUDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-3-16-7-9-17(10-8-16)21-18(19)20-11-5-13-22-12-4-6-15(2)14-22;/h7-10,15H,3-6,11-14H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111056937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).