1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide

C21H38IN5 — CID 111759420

IUPAC1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCNC(C)(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H37N5.HI/c1-5-22-20(23-13-14-24-21(2,3)4)25-19-11-15-26(16-12-19)17-18-9-7-6-8-10-18;/h6-10,19,24H,5,11-17H2,1-4H3,(H2,22,23,25);1H
InChIKeyYWEHDKAWYTUUGH-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.21
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111759420) has the molecular formula C21H38IN5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111759420
Molecular FormulaC21H38IN5
Molecular Weight487.47 g/mol
Exact Mass487.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCNC(C)(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H37N5.HI/c1-5-22-20(23-13-14-24-21(2,3)4)25-19-11-15-26(16-12-19)17-18-9-7-6-8-10-18;/h6-10,19,24H,5,11-17H2,1-4H3,(H2,22,23,25);1H
InChIKeyYWEHDKAWYTUUGH-UHFFFAOYSA-N
XLogP3.21
TPSA51.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 110987035
1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110986460
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111548912
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111548964
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986773
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide (CID 111759420) is 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCNC(C)(C)C)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YWEHDKAWYTUUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5.HI/c1-5-22-20(23-13-14-24-21(2,3)4)25-19-11-15-26(16-12-19)17-18-9-7-6-8-10-18;/h6-10,19,24H,5,11-17H2,1-4H3,(H2,22,23,25);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 487.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111759420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).