1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C23H35IN4O3 — CID 111718787

IUPAC1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccc(Oc2ccc(OC)cc2)nc1)C(C)C.I
InChIInChI=1S/C23H34N4O3.HI/c1-6-29-21(17(2)3)13-14-25-23(24-4)27-16-18-7-12-22(26-15-18)30-20-10-8-19(28-5)9-11-20;/h7-12,15,17,21H,6,13-14,16H2,1-5H3,(H2,24,25,27);1H
InChIKeyBGSALEGWTBLTRO-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.62
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111718787) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111718787
Molecular FormulaC23H35IN4O3
Molecular Weight542.46 g/mol
Exact Mass542.18
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccc(Oc2ccc(OC)cc2)nc1)C(C)C.I
InChIInChI=1S/C23H34N4O3.HI/c1-6-29-21(17(2)3)13-14-25-23(24-4)27-16-18-7-12-22(26-15-18)30-20-10-8-19(28-5)9-11-20;/h7-12,15,17,21H,6,13-14,16H2,1-5H3,(H2,24,25,27);1H
InChIKeyBGSALEGWTBLTRO-UHFFFAOYSA-N
XLogP4.62
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-propylguanidine
CID 111225203
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717269
1-(2-methoxyethyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110939349
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307
1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111238669
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111717593
1-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718783
1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111717579

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111718787) is 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1ccc(Oc2ccc(OC)cc2)nc1)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BGSALEGWTBLTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-6-29-21(17(2)3)13-14-25-23(24-4)27-16-18-7-12-22(26-15-18)30-20-10-8-19(28-5)9-11-20;/h7-12,15,17,21H,6,13-14,16H2,1-5H3,(H2,24,25,27);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111718787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).