1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C24H42IN5O — CID 111760306

IUPAC1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(CN3CCC(O)CC3)cc2)NCC)CC1.I
InChIInChI=1S/C24H41N5O.HI/c1-3-13-28-14-9-22(10-15-28)27-24(25-4-2)26-18-20-5-7-21(8-6-20)19-29-16-11-23(30)12-17-29;/h5-8,22-23,30H,3-4,9-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyICNBWFFDMCFIEQ-UHFFFAOYSA-N
MW543.54 g/mol
LogP3.19
Rot. Bonds8

About 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111760306) has the molecular formula C24H42IN5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111760306
Molecular FormulaC24H42IN5O
Molecular Weight543.54 g/mol
Exact Mass543.24
IUPAC Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(CN3CCC(O)CC3)cc2)NCC)CC1.I
InChIInChI=1S/C24H41N5O.HI/c1-3-13-28-14-9-22(10-15-28)27-24(25-4-2)26-18-20-5-7-21(8-6-20)19-29-16-11-23(30)12-17-29;/h5-8,22-23,30H,3-4,9-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyICNBWFFDMCFIEQ-UHFFFAOYSA-N
XLogP3.19
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111191000
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019234
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111763455
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984654
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017912
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411432

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111760306) is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2ccc(CN3CCC(O)CC3)cc2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is ICNBWFFDMCFIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O.HI/c1-3-13-28-14-9-22(10-15-28)27-24(25-4-2)26-18-20-5-7-21(8-6-20)19-29-16-11-23(30)12-17-29;/h5-8,22-23,30H,3-4,9-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111760306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).