1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C25H37IN4O2 — CID 111169177

IUPAC1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(CN2CC(C)OC(C)C2)cc1.I
InChIInChI=1S/C25H36N4O2.HI/c1-19-16-29(17-20(2)31-19)18-23-7-5-22(6-8-23)15-28-25(26-3)27-14-13-21-9-11-24(30-4)12-10-21;/h5-12,19-20H,13-18H2,1-4H3,(H2,26,27,28);1H
InChIKeyFBPQVZSYZAHRER-UHFFFAOYSA-N
MW552.50 g/mol
LogP3.83
Rot. Bonds8

About 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111169177) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111169177
Molecular FormulaC25H37IN4O2
Molecular Weight552.50 g/mol
Exact Mass552.20
IUPAC Name1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(CN2CC(C)OC(C)C2)cc1.I
InChIInChI=1S/C25H36N4O2.HI/c1-19-16-29(17-20(2)31-19)18-23-7-5-22(6-8-23)15-28-25(26-3)27-14-13-21-9-11-24(30-4)12-10-21;/h5-12,19-20H,13-18H2,1-4H3,(H2,26,27,28);1H
InChIKeyFBPQVZSYZAHRER-UHFFFAOYSA-N
XLogP3.83
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 53.83
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-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110955004
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111170235
1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 51940497
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 55637143
tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884650
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111181324
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401386
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111792781
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762074
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881223
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954839

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111169177) is 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(CN2CC(C)OC(C)C2)cc1.I.
What is the InChIKey of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is FBPQVZSYZAHRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-19-16-29(17-20(2)31-19)18-23-7-5-22(6-8-23)15-28-25(26-3)27-14-13-21-9-11-24(30-4)12-10-21;/h5-12,19-20H,13-18H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111169177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).