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

C24H35N5 — CID 109403344

IUPAC1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCc1ccncc1C
InChIInChI=1S/C24H35N5/c1-3-26-24(27-14-12-23-11-13-25-17-20(23)2)28-18-21-7-9-22(10-8-21)19-29-15-5-4-6-16-29/h7-11,13,17H,3-6,12,14-16,18-19H2,1-2H3,(H2,26,27,28)
InChIKeyRMMHDIIDIXRVSG-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.67
Rot. Bonds8

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

1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 109403344) has the molecular formula C24H35N5 and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID109403344
Molecular FormulaC24H35N5
Molecular Weight393.58 g/mol
Exact Mass393.29
IUPAC Name1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCc1ccncc1C
InChIInChI=1S/C24H35N5/c1-3-26-24(27-14-12-23-11-13-25-17-20(23)2)28-18-21-7-9-22(10-8-21)19-29-15-5-4-6-16-29/h7-11,13,17H,3-6,12,14-16,18-19H2,1-2H3,(H2,26,27,28)
InChIKeyRMMHDIIDIXRVSG-UHFFFAOYSA-N
XLogP3.67
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.67
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-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 109403505
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411091
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394359
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406850
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394225
N-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111393804
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 109402638
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394705
1-ethyl-2-(2-methylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401423
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111411375
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111839821

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 109403344) is 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCc1ccncc1C.
What is the InChIKey of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is RMMHDIIDIXRVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5/c1-3-26-24(27-14-12-23-11-13-25-17-20(23)2)28-18-21-7-9-22(10-8-21)19-29-15-5-4-6-16-29/h7-11,13,17H,3-6,12,14-16,18-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 393.58 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109403344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).