1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

C25H38N6O — CID 111690930

IUPAC1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C25H38N6O/c1-6-26-24(29-19-21-9-7-8-10-22(21)32-25(2,3)4)28-18-20-11-12-27-23(17-20)31-15-13-30(5)14-16-31/h7-12,17H,6,13-16,18-19H2,1-5H3,(H2,26,28,29)
InChIKeyBLXPJHJWLHLORA-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.27
Rot. Bonds7

About 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (PubChem CID 111690930) has the molecular formula C25H38N6O and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
PubChem CID111690930
Molecular FormulaC25H38N6O
Molecular Weight438.62 g/mol
Exact Mass438.31
IUPAC Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C25H38N6O/c1-6-26-24(29-19-21-9-7-8-10-22(21)32-25(2,3)4)28-18-20-11-12-27-23(17-20)31-15-13-30(5)14-16-31/h7-12,17H,6,13-16,18-19H2,1-5H3,(H2,26,28,29)
InChIKeyBLXPJHJWLHLORA-UHFFFAOYSA-N
XLogP3.27
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.27
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'}

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Launch Full Analysis

Related Compounds

1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111173915
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111182107
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111877610
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394603
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004559
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111611872
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111595616
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 109431617
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013102
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193968
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111625671
1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111690417

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (CID 111690930) is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCc1ccccc1OC(C)(C)C.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The InChIKey is BLXPJHJWLHLORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O/c1-6-26-24(29-19-21-9-7-8-10-22(21)32-25(2,3)4)28-18-20-11-12-27-23(17-20)31-15-13-30(5)14-16-31/h7-12,17H,6,13-16,18-19H2,1-5H3,(H2,26,28,29).
What are the key properties of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine has a molecular weight of 438.62 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111690930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).