1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C22H32N4O3 — CID 111238669

IUPAC1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(Oc2ccc(OC)cc2)nc1
InChIInChI=1S/C22H32N4O3/c1-4-5-14-28-15-6-13-24-22(23-2)26-17-18-7-12-21(25-16-18)29-20-10-8-19(27-3)9-11-20/h7-12,16H,4-6,13-15,17H2,1-3H3,(H2,23,24,26)
InChIKeyIAQQAECJQRPCGW-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.75
Rot. Bonds12

About 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111238669) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111238669
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(Oc2ccc(OC)cc2)nc1
InChIInChI=1S/C22H32N4O3/c1-4-5-14-28-15-6-13-24-22(23-2)26-17-18-7-12-21(25-16-18)29-20-10-8-19(27-3)9-11-20/h7-12,16H,4-6,13-15,17H2,1-3H3,(H2,23,24,26)
InChIKeyIAQQAECJQRPCGW-UHFFFAOYSA-N
XLogP3.75
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.75
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'}

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Related Compounds

1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-propylguanidine
CID 111225203
1-(2-methoxyethyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110939349
1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111224099
1-butyl-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111149946
1-(3-ethoxypropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111222146
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111840158
1-hexyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111161885
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
1-[2-(2-butoxyethoxy)ethyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111694155
1-(3-butoxypropyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111239295
1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151440

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111238669) is 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCc1ccc(Oc2ccc(OC)cc2)nc1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is IAQQAECJQRPCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-4-5-14-28-15-6-13-24-22(23-2)26-17-18-7-12-21(25-16-18)29-20-10-8-19(27-3)9-11-20/h7-12,16H,4-6,13-15,17H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 400.52 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111238669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).