2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C20H33IN4O2 — CID 111139058

IUPAC2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-16-5-3-6-17(13-16)19(24-8-11-25-12-9-24)15-23-20(21-2)22-14-18-7-4-10-26-18;/h3,5-6,13,18-19H,4,7-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyPUZOFKHNXRDJFP-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.33
Rot. Bonds6

About 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111139058) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111139058
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-16-5-3-6-17(13-16)19(24-8-11-25-12-9-24)15-23-20(21-2)22-14-18-7-4-10-26-18;/h3,5-6,13,18-19H,4,7-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyPUZOFKHNXRDJFP-UHFFFAOYSA-N
XLogP2.33
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.33
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-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136985
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111966059
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111360106
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258202
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893378
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111392150
1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111945018
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394138
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111392151
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401712

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111139058) is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCCO1)NCC(c1cccc(C)c1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PUZOFKHNXRDJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-16-5-3-6-17(13-16)19(24-8-11-25-12-9-24)15-23-20(21-2)22-14-18-7-4-10-26-18;/h3,5-6,13,18-19H,4,7-12,14-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111139058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).