3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide

C17H29IN4 — CID 111123648

IUPAC3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCC/N=C(/NC1CCN(Cc2ccccc2)CC1)N(C)C.I
InChIInChI=1S/C17H28N4.HI/c1-4-18-17(20(2)3)19-16-10-12-21(13-11-16)14-15-8-6-5-7-9-15;/h5-9,16H,4,10-14H2,1-3H3,(H,18,19);1H
InChIKeyCJJXBPRLBQHRSW-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.80
Rot. Bonds4

About 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide

3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide (PubChem CID 111123648) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide
PubChem CID111123648
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCC/N=C(/NC1CCN(Cc2ccccc2)CC1)N(C)C.I
InChIInChI=1S/C17H28N4.HI/c1-4-18-17(20(2)3)19-16-10-12-21(13-11-16)14-15-8-6-5-7-9-15;/h5-9,16H,4,10-14H2,1-3H3,(H,18,19);1H
InChIKeyCJJXBPRLBQHRSW-UHFFFAOYSA-N
XLogP2.80
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-methylpiperidin-4-amine
CID 4136128
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
1-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571054
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
N-(1-benzylpiperidin-4-yl)-2-[ethyl(2-hydroxyethyl)amino]propanamide
CID 111431834
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110986460
2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365275
1-(1-benzylpiperidin-4-yl)-2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 110987066
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111548912

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide (CID 111123648) is 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide is CC/N=C(/NC1CCN(Cc2ccccc2)CC1)N(C)C.I.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide?
The InChIKey is CJJXBPRLBQHRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-4-18-17(20(2)3)19-16-10-12-21(13-11-16)14-15-8-6-5-7-9-15;/h5-9,16H,4,10-14H2,1-3H3,(H,18,19);1H.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide?
3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111123648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).