2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C20H31N5 — CID 111371321

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCCN1CCCCC1C
InChIInChI=1S/C20H31N5/c1-3-22-20(24-16-19-10-6-9-18(14-19)15-21)23-11-7-13-25-12-5-4-8-17(25)2/h6,9-10,14,17H,3-5,7-8,11-13,16H2,1-2H3,(H2,22,23,24)
InChIKeySNLZASFBKGBVPJ-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.88
Rot. Bonds7

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111371321) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111371321
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCCN1CCCCC1C
InChIInChI=1S/C20H31N5/c1-3-22-20(24-16-19-10-6-9-18(14-19)15-21)23-11-7-13-25-12-5-4-8-17(25)2/h6,9-10,14,17H,3-5,7-8,11-13,16H2,1-2H3,(H2,22,23,24)
InChIKeySNLZASFBKGBVPJ-UHFFFAOYSA-N
XLogP2.88
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.88
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'}

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Related Compounds

2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111767263
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249886
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370323
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111251225
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769
N-cyclopropyl-2-[3-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111370654
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370453
2-[(3-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111575690
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371367
methyl N-[4-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111370109
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371567

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111371321) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1cccc(C#N)c1)NCCCN1CCCCC1C.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is SNLZASFBKGBVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-3-22-20(24-16-19-10-6-9-18(14-19)15-21)23-11-7-13-25-12-5-4-8-17(25)2/h6,9-10,14,17H,3-5,7-8,11-13,16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 341.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111371321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).