1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

C23H34N4O2 — CID 111717584

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccnc(OCc2ccccc2)c1)C(C)C
InChIInChI=1S/C23H34N4O2/c1-5-28-21(18(2)3)12-14-26-23(24-4)27-16-20-11-13-25-22(15-20)29-17-19-9-7-6-8-10-19/h6-11,13,15,18,21H,5,12,14,16-17H2,1-4H3,(H2,24,26,27)
InChIKeyQEHPVVMPSDCOER-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.78
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (PubChem CID 111717584) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
PubChem CID111717584
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccnc(OCc2ccccc2)c1)C(C)C
InChIInChI=1S/C23H34N4O2/c1-5-28-21(18(2)3)12-14-26-23(24-4)27-16-20-11-13-25-22(15-20)29-17-19-9-7-6-8-10-19/h6-11,13,15,18,21H,5,12,14,16-17H2,1-4H3,(H2,24,26,27)
InChIKeyQEHPVVMPSDCOER-UHFFFAOYSA-N
XLogP3.78
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.78
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-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111990547
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111717149
1-(3-ethoxy-4-methylpentyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111718548
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111410493

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (CID 111717584) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is CCOC(CCN/C(=N\C)NCc1ccnc(OCc2ccccc2)c1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is QEHPVVMPSDCOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-5-28-21(18(2)3)12-14-26-23(24-4)27-16-20-11-13-25-22(15-20)29-17-19-9-7-6-8-10-19/h6-11,13,15,18,21H,5,12,14,16-17H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine has a molecular weight of 398.55 g/mol, XLogP of 3.78, 11 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)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111717584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).