1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

C26H36IN5O2 — CID 109375898

IUPAC1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCC1CC(=O)Nc2ccccc21.I
InChIInChI=1S/C26H35N5O2.HI/c1-2-27-26(29-17-21-15-25(33)30-24-6-4-3-5-23(21)24)28-16-19-7-9-20(10-8-19)18-31-13-11-22(32)12-14-31;/h3-10,21-22,32H,2,11-18H2,1H3,(H,30,33)(H2,27,28,29);1H
InChIKeyKXJNNGMHDIPDOL-UHFFFAOYSA-N
MW577.51 g/mol
LogP3.44
Rot. Bonds7

About 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109375898) has the molecular formula C26H36IN5O2 and a molecular weight of 577.51 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
PubChem CID109375898
Molecular FormulaC26H36IN5O2
Molecular Weight577.51 g/mol
Exact Mass577.19
IUPAC Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCC1CC(=O)Nc2ccccc21.I
InChIInChI=1S/C26H35N5O2.HI/c1-2-27-26(29-17-21-15-25(33)30-24-6-4-3-5-23(21)24)28-16-19-7-9-20(10-8-19)18-31-13-11-22(32)12-14-31;/h3-10,21-22,32H,2,11-18H2,1H3,(H,30,33)(H2,27,28,29);1H
InChIKeyKXJNNGMHDIPDOL-UHFFFAOYSA-N
XLogP3.44
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.51
LogP ≤ 53.44
H-Bond Donors ≤ 54
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-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 109376043
1-[4-[[[ethylamino-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 109375951
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 109375956
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 109376035
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 109376030
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111763455
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 109375977
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
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111765623
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111766652
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (CID 109375898) is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCC1CC(=O)Nc2ccccc21.I.
What is the InChIKey of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KXJNNGMHDIPDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.HI/c1-2-27-26(29-17-21-15-25(33)30-24-6-4-3-5-23(21)24)28-16-19-7-9-20(10-8-19)18-31-13-11-22(32)12-14-31;/h3-10,21-22,32H,2,11-18H2,1H3,(H,30,33)(H2,27,28,29);1H.
What are the key properties of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 577.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 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-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109375898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).