1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H40IN5O — CID 111375024

IUPAC1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC1CCCN(CC)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-3-24-23(25-16-20-8-7-11-27(4-2)18-20)26-17-21-9-5-6-10-22(21)19-28-12-14-29-15-13-28;/h5-6,9-10,20H,3-4,7-8,11-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyIKGRPBWKUKEORQ-UHFFFAOYSA-N
MW529.51 g/mol
LogP2.92
Rot. Bonds8

About 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111375024) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111375024
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC1CCCN(CC)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-3-24-23(25-16-20-8-7-11-27(4-2)18-20)26-17-21-9-5-6-10-22(21)19-28-12-14-29-15-13-28;/h5-6,9-10,20H,3-4,7-8,11-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyIKGRPBWKUKEORQ-UHFFFAOYSA-N
XLogP2.92
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
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-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851527
1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111870309
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111604750
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937505
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375660
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111359598
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine
CID 110937506
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111987858

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111375024) is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC1CCCN(CC)C1.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IKGRPBWKUKEORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-3-24-23(25-16-20-8-7-11-27(4-2)18-20)26-17-21-9-5-6-10-22(21)19-28-12-14-29-15-13-28;/h5-6,9-10,20H,3-4,7-8,11-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111375024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).