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

C21H37N5 — CID 111416893

IUPAC1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCCN2CCCCC2)c1
InChIInChI=1S/C21H37N5/c1-4-25(5-2)18-20-11-9-10-19(16-20)17-24-21(22-3)23-12-15-26-13-7-6-8-14-26/h9-11,16H,4-8,12-15,17-18H2,1-3H3,(H2,22,23,24)
InChIKeyWDLAQDFJWZQSRZ-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.68
Rot. Bonds9

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

1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111416893) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111416893
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCCN2CCCCC2)c1
InChIInChI=1S/C21H37N5/c1-4-25(5-2)18-20-11-9-10-19(16-20)17-24-21(22-3)23-12-15-26-13-7-6-8-14-26/h9-11,16H,4-8,12-15,17-18H2,1-3H3,(H2,22,23,24)
InChIKeyWDLAQDFJWZQSRZ-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-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417105
1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249862
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227311
2-methyl-1-(naphthalen-2-ylmethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415029
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227310
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415458
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415293
1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 110952590
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416950
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111325211
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111325467

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111416893) is 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is CCN(CC)Cc1cccc(CN/C(=N/C)NCCN2CCCCC2)c1.
What is the InChIKey of 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is WDLAQDFJWZQSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-4-25(5-2)18-20-11-9-10-19(16-20)17-24-21(22-3)23-12-15-26-13-7-6-8-14-26/h9-11,16H,4-8,12-15,17-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-[[3-(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-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111416893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).