2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C25H42IN5O — CID 111749770

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(=O)N2CCC(Cc3ccccc3)CC2)NCC)CC1.I
InChIInChI=1S/C25H41N5O.HI/c1-3-14-29-15-12-23(13-16-29)28-25(26-4-2)27-20-24(31)30-17-10-22(11-18-30)19-21-8-6-5-7-9-21;/h5-9,22-23H,3-4,10-20H2,1-2H3,(H2,26,27,28);1H
InChIKeyHVROUELRPGOMCG-UHFFFAOYSA-N
MW555.55 g/mol
LogP3.52
Rot. Bonds8

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111749770) has the molecular formula C25H42IN5O and a molecular weight of 555.55 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111749770
Molecular FormulaC25H42IN5O
Molecular Weight555.55 g/mol
Exact Mass555.24
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(=O)N2CCC(Cc3ccccc3)CC2)NCC)CC1.I
InChIInChI=1S/C25H41N5O.HI/c1-3-14-29-15-12-23(13-16-29)28-25(26-4-2)27-20-24(31)30-17-10-22(11-18-30)19-21-8-6-5-7-9-21;/h5-9,22-23H,3-4,10-20H2,1-2H3,(H2,26,27,28);1H
InChIKeyHVROUELRPGOMCG-UHFFFAOYSA-N
XLogP3.52
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 53.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111978191
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018122
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019118
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019095
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111749811
N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 111018714
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111749714
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111977836
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide
CID 111600377
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111977729
(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111977854

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111749770) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CC(=O)N2CCC(Cc3ccccc3)CC2)NCC)CC1.I.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is HVROUELRPGOMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O.HI/c1-3-14-29-15-12-23(13-16-29)28-25(26-4-2)27-20-24(31)30-17-10-22(11-18-30)19-21-8-6-5-7-9-21;/h5-9,22-23H,3-4,10-20H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 555.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111749770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).