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

C23H39N5 — CID 111411487

IUPAC1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1CCN(C)CC1
InChIInChI=1S/C23H39N5/c1-3-24-23(26-18-21-11-15-27(2)16-12-21)25-17-20-7-9-22(10-8-20)19-28-13-5-4-6-14-28/h7-10,21H,3-6,11-19H2,1-2H3,(H2,24,25,26)
InChIKeyGMTXSMXLAIQEJM-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.07
Rot. Bonds7

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

1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111411487) has the molecular formula C23H39N5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111411487
Molecular FormulaC23H39N5
Molecular Weight385.60 g/mol
Exact Mass385.32
IUPAC Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1CCN(C)CC1
InChIInChI=1S/C23H39N5/c1-3-24-23(26-18-21-11-15-27(2)16-12-21)25-17-20-7-9-22(10-8-20)19-28-13-5-4-6-14-28/h7-10,21H,3-6,11-19H2,1-2H3,(H2,24,25,26)
InChIKeyGMTXSMXLAIQEJM-UHFFFAOYSA-N
XLogP3.07
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.07
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-[(1-methylpiperidin-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111769074
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393677
1-(cyclopropylmethyl)-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111870312
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111138481
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138571
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111176494
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111411375
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139274
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111411487) is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is GMTXSMXLAIQEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5/c1-3-24-23(26-18-21-11-15-27(2)16-12-21)25-17-20-7-9-22(10-8-20)19-28-13-5-4-6-14-28/h7-10,21H,3-6,11-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 385.60 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111411487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).