3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C22H30N4O — CID 109496924

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N/Cc1cccc(OCc2ccccn2)c1)NCC
InChIInChI=1S/C22H30N4O/c1-4-6-9-15-26(3)22(23-5-2)25-17-19-11-10-13-21(16-19)27-18-20-12-7-8-14-24-20/h4,7-8,10-14,16H,1,5-6,9,15,17-18H2,2-3H3,(H,23,25)
InChIKeyOHLKAWKPSFQPBV-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.02
Rot. Bonds10

About 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 109496924) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID109496924
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N/Cc1cccc(OCc2ccccn2)c1)NCC
InChIInChI=1S/C22H30N4O/c1-4-6-9-15-26(3)22(23-5-2)25-17-19-11-10-13-21(16-19)27-18-20-12-7-8-14-24-20/h4,7-8,10-14,16H,1,5-6,9,15,17-18H2,2-3H3,(H,23,25)
InChIKeyOHLKAWKPSFQPBV-UHFFFAOYSA-N
XLogP4.02
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[[3-(3-methoxypropoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498808
3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495938
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109483588
3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499082
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465
3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
1-butyl-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-1-methylguanidine
CID 111159419
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497849
2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 109482975
3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496509
N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109498150

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 109496924) is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C=CCCCN(C)/C(=N/Cc1cccc(OCc2ccccn2)c1)NCC.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is OHLKAWKPSFQPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-4-6-9-15-26(3)22(23-5-2)25-17-19-11-10-13-21(16-19)27-18-20-12-7-8-14-24-20/h4,7-8,10-14,16H,1,5-6,9,15,17-18H2,2-3H3,(H,23,25).
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 366.51 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 109496924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).