1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C21H37N5 — CID 111411091

IUPAC1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCN(C)CC
InChIInChI=1S/C21H37N5/c1-4-22-21(23-13-16-25(3)5-2)24-17-19-9-11-20(12-10-19)18-26-14-7-6-8-15-26/h9-12H,4-8,13-18H2,1-3H3,(H2,22,23,24)
InChIKeyMZCPZHGLRKRIMW-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.68
Rot. Bonds9

About 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111411091) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111411091
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCN(C)CC
InChIInChI=1S/C21H37N5/c1-4-22-21(23-13-16-25(3)5-2)24-17-19-9-11-20(12-10-19)18-26-14-7-6-8-15-26/h9-12H,4-8,13-18H2,1-3H3,(H2,22,23,24)
InChIKeyMZCPZHGLRKRIMW-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-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411229
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111839821
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411311
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111769051
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393808
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393836
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651634
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111411375
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
1-[2-(diethylamino)propyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393427
2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111411091) is 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCN(C)CC.
What is the InChIKey of 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is MZCPZHGLRKRIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-4-22-21(23-13-16-25(3)5-2)24-17-19-9-11-20(12-10-19)18-26-14-7-6-8-15-26/h9-12H,4-8,13-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]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-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111411091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).