1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine

C21H30N4O2 — CID 111125911

IUPAC1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCOc1ccccc1Oc1ncccc1C/N=C(\NCC)NC(C)C
InChIInChI=1S/C21H30N4O2/c1-5-14-26-18-11-7-8-12-19(18)27-20-17(10-9-13-23-20)15-24-21(22-6-2)25-16(3)4/h7-13,16H,5-6,14-15H2,1-4H3,(H2,22,24,25)
InChIKeyIRKVNLAODGRTCC-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.13
Rot. Bonds9

About 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111125911) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111125911
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCOc1ccccc1Oc1ncccc1C/N=C(\NCC)NC(C)C
InChIInChI=1S/C21H30N4O2/c1-5-14-26-18-11-7-8-12-19(18)27-20-17(10-9-13-23-20)15-24-21(22-6-2)25-16(3)4/h7-13,16H,5-6,14-15H2,1-4H3,(H2,22,24,25)
InChIKeyIRKVNLAODGRTCC-UHFFFAOYSA-N
XLogP4.13
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.13
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'}

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Related Compounds

1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111124552
2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-1-propylguanidine
CID 111059523
1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059514
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125222
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111194748
1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111194747
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970638
1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059510
1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059534
3-amino-2-methyl-N-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]butanamide
CID 120503036
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine (CID 111125911) is 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine is CCCOc1ccccc1Oc1ncccc1C/N=C(\NCC)NC(C)C.
What is the InChIKey of 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is IRKVNLAODGRTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-5-14-26-18-11-7-8-12-19(18)27-20-17(10-9-13-23-20)15-24-21(22-6-2)25-16(3)4/h7-13,16H,5-6,14-15H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111125911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).