1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C22H39IN4O3 — CID 111931113

IUPAC1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOCc1ccc(OC)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H38N4O3.HI/c1-18(2)21(26-11-14-28-15-12-26)16-25-22(23-3)24-10-5-13-29-17-19-6-8-20(27-4)9-7-19;/h6-9,18,21H,5,10-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyMGMPAJLTHAGUIG-UHFFFAOYSA-N
MW534.48 g/mol
LogP2.74
Rot. Bonds11

About 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111931113) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111931113
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOCc1ccc(OC)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H38N4O3.HI/c1-18(2)21(26-11-14-28-15-12-26)16-25-22(23-3)24-10-5-13-29-17-19-6-8-20(27-4)9-7-19;/h6-9,18,21H,5,10-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyMGMPAJLTHAGUIG-UHFFFAOYSA-N
XLogP2.74
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111181207
4-methoxy-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111931216
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277841
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644393
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111693784
1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309649
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111679775
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931229
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111309240
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111678523
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111272980

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111931113) is 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(/NCCCOCc1ccc(OC)cc1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is MGMPAJLTHAGUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-18(2)21(26-11-14-28-15-12-26)16-25-22(23-3)24-10-5-13-29-17-19-6-8-20(27-4)9-7-19;/h6-9,18,21H,5,10-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111931113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).