2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C23H42IN5O — CID 111935752

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C23H41N5O.HI/c1-6-24-23(25-16-20-9-7-8-10-21(20)18-27(4)5)26-17-22(15-19(2)3)28-11-13-29-14-12-28;/h7-10,19,22H,6,11-18H2,1-5H3,(H2,24,25,26);1H
InChIKeySTYHUOTUXHAHDN-UHFFFAOYSA-N
MW531.53 g/mol
LogP3.17
Rot. Bonds10

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111935752) has the molecular formula C23H42IN5O and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111935752
Molecular FormulaC23H42IN5O
Molecular Weight531.53 g/mol
Exact Mass531.24
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C23H41N5O.HI/c1-6-24-23(25-16-20-9-7-8-10-21(20)18-27(4)5)26-17-22(15-19(2)3)28-11-13-29-14-12-28;/h7-10,19,22H,6,11-18H2,1-5H3,(H2,24,25,26);1H
InChIKeySTYHUOTUXHAHDN-UHFFFAOYSA-N
XLogP3.17
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 53.17
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-2-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111216987
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111312084
1-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935295
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016344
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111935292
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314303
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111934892
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936097
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111935506
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935307
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111934960
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708288

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111935752) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN(C)C)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is STYHUOTUXHAHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O.HI/c1-6-24-23(25-16-20-9-7-8-10-21(20)18-27(4)5)26-17-22(15-19(2)3)28-11-13-29-14-12-28;/h7-10,19,22H,6,11-18H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 531.53 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111935752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).