1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C26H39N7 — CID 110985910

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H39N7/c1-3-27-26(30-24-11-14-32(15-12-24)21-22-8-5-4-6-9-22)29-20-23-10-7-13-28-25(23)33-18-16-31(2)17-19-33/h4-10,13,24H,3,11-12,14-21H2,1-2H3,(H2,27,29,30)
InChIKeyYGUSQVIKTSULMG-UHFFFAOYSA-N
MW449.65 g/mol
LogP2.55
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 110985910) has the molecular formula C26H39N7 and a molecular weight of 449.65 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID110985910
Molecular FormulaC26H39N7
Molecular Weight449.65 g/mol
Exact Mass449.33
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H39N7/c1-3-27-26(30-24-11-14-32(15-12-24)21-22-8-5-4-6-9-22)29-20-23-10-7-13-28-25(23)33-18-16-31(2)17-19-33/h4-10,13,24H,3,11-12,14-21H2,1-2H3,(H2,27,29,30)
InChIKeyYGUSQVIKTSULMG-UHFFFAOYSA-N
XLogP2.55
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine with MolForge

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Related Compounds

1-(1-benzylpiperidin-4-yl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110985417
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987017
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708474
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387558
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111771103
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318386
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110986763
1-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 110992164
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980601
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985419

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 110985910) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is YGUSQVIKTSULMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7/c1-3-27-26(30-24-11-14-32(15-12-24)21-22-8-5-4-6-9-22)29-20-23-10-7-13-28-25(23)33-18-16-31(2)17-19-33/h4-10,13,24H,3,11-12,14-21H2,1-2H3,(H2,27,29,30).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 449.65 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 110985910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).