1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H42IN5O2 — CID 111373910

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCOCC1)NCC(C)(C)N1CC(C)OC(C)C1.I
InChIInChI=1S/C24H41N5O2.HI/c1-19-15-29(16-20(2)31-19)24(3,4)18-27-23(25-5)26-14-21-8-6-7-9-22(21)17-28-10-12-30-13-11-28;/h6-9,19-20H,10-18H2,1-5H3,(H2,25,26,27);1H
InChIKeyIKCOZQPXNZUEMS-UHFFFAOYSA-N
MW559.54 g/mol
LogP2.69
Rot. Bonds7

About 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111373910) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111373910
Molecular FormulaC24H42IN5O2
Molecular Weight559.54 g/mol
Exact Mass559.24
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCOCC1)NCC(C)(C)N1CC(C)OC(C)C1.I
InChIInChI=1S/C24H41N5O2.HI/c1-19-15-29(16-20(2)31-19)24(3,4)18-27-23(25-5)26-14-21-8-6-7-9-22(21)17-28-10-12-30-13-11-28;/h6-9,19-20H,10-18H2,1-5H3,(H2,25,26,27);1H
InChIKeyIKCOZQPXNZUEMS-UHFFFAOYSA-N
XLogP2.69
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 52.69
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-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851577
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
1-tert-butyl-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966603
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111266075
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931306
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581927
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313276
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374849
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate
CID 111775952
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359340

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111373910) is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1CN1CCOCC1)NCC(C)(C)N1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IKCOZQPXNZUEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-19-15-29(16-20(2)31-19)24(3,4)18-27-23(25-5)26-14-21-8-6-7-9-22(21)17-28-10-12-30-13-11-28;/h6-9,19-20H,10-18H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111373910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).