1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C21H37N5 — CID 111417105

IUPAC1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN(CC)Cc1ccccc1CN/C(=N/C)NCCN1CCCCC1
InChIInChI=1S/C21H37N5/c1-4-25(5-2)18-20-12-8-7-11-19(20)17-24-21(22-3)23-13-16-26-14-9-6-10-15-26/h7-8,11-12H,4-6,9-10,13-18H2,1-3H3,(H2,22,23,24)
InChIKeyRLJJIRGQVQDEBK-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.68
Rot. Bonds9

About 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111417105) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111417105
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN(CC)Cc1ccccc1CN/C(=N/C)NCCN1CCCCC1
InChIInChI=1S/C21H37N5/c1-4-25(5-2)18-20-12-8-7-11-19(20)17-24-21(22-3)23-13-16-26-14-9-6-10-15-26/h7-8,11-12H,4-6,9-10,13-18H2,1-3H3,(H2,22,23,24)
InChIKeyRLJJIRGQVQDEBK-UHFFFAOYSA-N
XLogP2.68
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.68
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'}

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Related Compounds

1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416893
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227870
1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
CID 111152100
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111217273
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472519
2-methyl-1-(2-piperidin-1-ylethyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111415851
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416135
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904110
1-[3-(azepan-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111325194
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111880796
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280271

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111417105) is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is CCN(CC)Cc1ccccc1CN/C(=N/C)NCCN1CCCCC1.
What is the InChIKey of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is RLJJIRGQVQDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-4-25(5-2)18-20-12-8-7-11-19(20)17-24-21(22-3)23-13-16-26-14-9-6-10-15-26/h7-8,11-12H,4-6,9-10,13-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 359.56 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111417105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).