2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide

C18H29IN4 — CID 110925545

IUPAC2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1ccc(CN2CCCC(C)C2)cc1.I
InChIInChI=1S/C18H28N4.HI/c1-3-10-20-18(19)21-12-16-6-8-17(9-7-16)14-22-11-4-5-15(2)13-22;/h3,6-9,15H,1,4-5,10-14H2,2H3,(H3,19,20,21);1H
InChIKeyGJTHIAGCOIFNQU-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.13
Rot. Bonds6

About 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide

2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 110925545) has the molecular formula C18H29IN4 and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID110925545
Molecular FormulaC18H29IN4
Molecular Weight428.36 g/mol
Exact Mass428.14
IUPAC Name2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1ccc(CN2CCCC(C)C2)cc1.I
InChIInChI=1S/C18H28N4.HI/c1-3-10-20-18(19)21-12-16-6-8-17(9-7-16)14-22-11-4-5-15(2)13-22;/h3,6-9,15H,1,4-5,10-14H2,2H3,(H3,19,20,21);1H
InChIKeyGJTHIAGCOIFNQU-UHFFFAOYSA-N
XLogP3.13
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979553
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047400
4-[(3-methylpiperidin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918543
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 93490121
2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979551
2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111109733
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047412
1-(2,5-dimethoxyphenyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047419
4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962229
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine
CID 110917866
1-(cyclobutylmethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047028
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide (CID 110925545) is 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/Cc1ccc(CN2CCCC(C)C2)cc1.I.
What is the InChIKey of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is GJTHIAGCOIFNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.HI/c1-3-10-20-18(19)21-12-16-6-8-17(9-7-16)14-22-11-4-5-15(2)13-22;/h3,6-9,15H,1,4-5,10-14H2,2H3,(H3,19,20,21);1H.
What are the key properties of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide?
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110925545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).