1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

C23H40IN3O3 — CID 111718575

IUPAC1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCC1(c2ccc(OC)cc2)CCOCC1)C(C)C.I
InChIInChI=1S/C23H39N3O3.HI/c1-6-29-21(18(2)3)11-14-25-22(24-4)26-17-23(12-15-28-16-13-23)19-7-9-20(27-5)10-8-19;/h7-10,18,21H,6,11-17H2,1-5H3,(H2,24,25,26);1H
InChIKeyISEQATRJONCIRT-UHFFFAOYSA-N
MW533.50 g/mol
LogP3.98
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111718575) has the molecular formula C23H40IN3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111718575
Molecular FormulaC23H40IN3O3
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCC1(c2ccc(OC)cc2)CCOCC1)C(C)C.I
InChIInChI=1S/C23H39N3O3.HI/c1-6-29-21(18(2)3)11-14-25-22(24-4)26-17-23(12-15-28-16-13-23)19-7-9-20(27-5)10-8-19;/h7-10,18,21H,6,11-17H2,1-5H3,(H2,24,25,26);1H
InChIKeyISEQATRJONCIRT-UHFFFAOYSA-N
XLogP3.98
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.98
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-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111717420
1-hexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111161161
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081339
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939321
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677397
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111357631
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194003
1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111718575) is 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NCC1(c2ccc(OC)cc2)CCOCC1)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ISEQATRJONCIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.HI/c1-6-29-21(18(2)3)11-14-25-22(24-4)26-17-23(12-15-28-16-13-23)19-7-9-20(27-5)10-8-19;/h7-10,18,21H,6,11-17H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111718575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).