1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C24H36IN5O2 — CID 111310091

IUPAC1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)c1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
InChIInChI=1S/C24H35N5O2.HI/c1-25-24(26-17-19-6-5-7-21(16-19)28(2)3)27-18-23(29-12-14-31-15-13-29)20-8-10-22(30-4)11-9-20;/h5-11,16,23H,12-15,17-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyUAIYPJQANOUDHY-UHFFFAOYSA-N
MW553.49 g/mol
LogP3.12
Rot. Bonds8

About 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111310091) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111310091
Molecular FormulaC24H36IN5O2
Molecular Weight553.49 g/mol
Exact Mass553.19
IUPAC Name1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)c1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
InChIInChI=1S/C24H35N5O2.HI/c1-25-24(26-17-19-6-5-7-21(16-19)28(2)3)27-18-23(29-12-14-31-15-13-29)20-8-10-22(30-4)11-9-20;/h5-11,16,23H,12-15,17-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyUAIYPJQANOUDHY-UHFFFAOYSA-N
XLogP3.12
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309671
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111202050
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 109402255
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309544
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309280
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183268
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251244
1-[(2-ethylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111636734
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251245
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111310091) is 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(N(C)C)c1)NCC(c1ccc(OC)cc1)N1CCOCC1.I.
What is the InChIKey of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is UAIYPJQANOUDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-25-24(26-17-19-6-5-7-21(16-19)28(2)3)27-18-23(29-12-14-31-15-13-29)20-8-10-22(30-4)11-9-20;/h5-11,16,23H,12-15,17-18H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111310091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).