1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine

C24H36N6 — CID 110986890

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CCCCNc1ccccn1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H36N6/c1-2-25-24(28-17-9-8-16-27-23-12-6-7-15-26-23)29-22-13-18-30(19-14-22)20-21-10-4-3-5-11-21/h3-7,10-12,15,22H,2,8-9,13-14,16-20H2,1H3,(H,26,27)(H2,25,28,29)
InChIKeyABKDIUGDKGLHOD-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.49
Rot. Bonds10

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 110986890) has the molecular formula C24H36N6 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID110986890
Molecular FormulaC24H36N6
Molecular Weight408.59 g/mol
Exact Mass408.30
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CCCCNc1ccccn1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H36N6/c1-2-25-24(28-17-9-8-16-27-23-12-6-7-15-26-23)29-22-13-18-30(19-14-22)20-21-10-4-3-5-11-21/h3-7,10-12,15,22H,2,8-9,13-14,16-20H2,1H3,(H,26,27)(H2,25,28,29)
InChIKeyABKDIUGDKGLHOD-UHFFFAOYSA-N
XLogP3.49
TPSA64.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111189328
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111759420
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 110986644
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110985756
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581
N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110966441
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine (CID 110986890) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine is CCN/C(=N\CCCCNc1ccccn1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is ABKDIUGDKGLHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6/c1-2-25-24(28-17-9-8-16-27-23-12-6-7-15-26-23)29-22-13-18-30(19-14-22)20-21-10-4-3-5-11-21/h3-7,10-12,15,22H,2,8-9,13-14,16-20H2,1H3,(H,26,27)(H2,25,28,29).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 408.59 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 110986890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).