1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine

C22H39N5 — CID 110986460

IUPAC1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H39N5/c1-6-23-21(24-17-22(2,3)18-26(4)5)25-20-12-14-27(15-13-20)16-19-10-8-7-9-11-19/h7-11,20H,6,12-18H2,1-5H3,(H2,23,24,25)
InChIKeyZBEJENLDVNGLEL-UHFFFAOYSA-N
MW373.59 g/mol
LogP2.79
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine

1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine (PubChem CID 110986460) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
PubChem CID110986460
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H39N5/c1-6-23-21(24-17-22(2,3)18-26(4)5)25-20-12-14-27(15-13-20)16-19-10-8-7-9-11-19/h7-11,20H,6,12-18H2,1-5H3,(H2,23,24,25)
InChIKeyZBEJENLDVNGLEL-UHFFFAOYSA-N
XLogP2.79
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 52.79
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-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111759420
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110986811
1-(1-benzylpiperidin-4-yl)-2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 110987066
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111495509
N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
1-cyclohexyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110958151
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine
CID 110986864
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111779486
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 110986002

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine (CID 110986460) is 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine is CCN/C(=N\CC(C)(C)CN(C)C)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine?
The InChIKey is ZBEJENLDVNGLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-6-23-21(24-17-22(2,3)18-26(4)5)25-20-12-14-27(15-13-20)16-19-10-8-7-9-11-19/h7-11,20H,6,12-18H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine?
1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine has a molecular weight of 373.59 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine is sourced from PubChem (CID 110986460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).