1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C23H40IN5O — CID 111320725

IUPAC1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-4-24-22(26-19-23(2,3)28-12-6-5-7-13-28)25-18-20-8-10-21(11-9-20)27-14-16-29-17-15-27;/h8-11H,4-7,12-19H2,1-3H3,(H2,24,25,26);1H
InChIKeyKXWHUODSVDLXHD-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.46
Rot. Bonds7

About 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111320725) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111320725
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-4-24-22(26-19-23(2,3)28-12-6-5-7-13-28)25-18-20-8-10-21(11-9-20)27-14-16-29-17-15-27;/h8-11H,4-7,12-19H2,1-3H3,(H2,24,25,26);1H
InChIKeyKXWHUODSVDLXHD-UHFFFAOYSA-N
XLogP3.46
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111313785
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111314039
4-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111320298
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-methyl-2-morpholin-4-ylpropyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111314376
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111315144
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111315657
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319946
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-pentylguanidine
CID 111128383
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320397

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111320725) is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KXWHUODSVDLXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-4-24-22(26-19-23(2,3)28-12-6-5-7-13-28)25-18-20-8-10-21(11-9-20)27-14-16-29-17-15-27;/h8-11H,4-7,12-19H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111320725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).