2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C21H35IN4O3 — CID 111234928

IUPAC2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NC(C)COC.I
InChIInChI=1S/C21H34N4O3.HI/c1-6-22-21(24-15(2)14-27-5)23-11-18-7-9-19(10-8-18)20(26)25-12-16(3)28-17(4)13-25;/h7-10,15-17H,6,11-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyHUWUYQUBWPQDTM-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.64
Rot. Bonds7

About 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111234928) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111234928
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NC(C)COC.I
InChIInChI=1S/C21H34N4O3.HI/c1-6-22-21(24-15(2)14-27-5)23-11-18-7-9-19(10-8-18)20(26)25-12-16(3)28-17(4)13-25;/h7-10,15-17H,6,11-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyHUWUYQUBWPQDTM-UHFFFAOYSA-N
XLogP2.64
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.64
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-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151227
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183042
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255728
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944125
4-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111235117
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111215886
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712468
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585374
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111789313
N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210198
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111234928) is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NC(C)COC.I.
What is the InChIKey of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is HUWUYQUBWPQDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-6-22-21(24-15(2)14-27-5)23-11-18-7-9-19(10-8-18)20(26)25-12-16(3)28-17(4)13-25;/h7-10,15-17H,6,11-14H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111234928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).