1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C24H36N6O — CID 111275203

IUPAC1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C24H36N6O/c1-5-25-24(29(4)19-20-7-10-22(11-8-20)31-6-2)27-18-21-9-12-23(26-17-21)30-15-13-28(3)14-16-30/h7-12,17H,5-6,13-16,18-19H2,1-4H3,(H,25,27)
InChIKeyWSNVFUDNKWVIDA-UHFFFAOYSA-N
MW424.59 g/mol
LogP2.83
Rot. Bonds8

About 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111275203) has the molecular formula C24H36N6O and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111275203
Molecular FormulaC24H36N6O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C24H36N6O/c1-5-25-24(29(4)19-20-7-10-22(11-8-20)31-6-2)27-18-21-9-12-23(26-17-21)30-15-13-28(3)14-16-30/h7-12,17H,5-6,13-16,18-19H2,1-4H3,(H,25,27)
InChIKeyWSNVFUDNKWVIDA-UHFFFAOYSA-N
XLogP2.83
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine with MolForge

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Related Compounds

1-benzyl-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110951878
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111275434
3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307388
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111294112
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111271256
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111274893
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514027
1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111223638
1-(3-butoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111239897
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111274738
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849897

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111275203) is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)N(C)Cc1ccc(OCC)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is WSNVFUDNKWVIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O/c1-5-25-24(29(4)19-20-7-10-22(11-8-20)31-6-2)27-18-21-9-12-23(26-17-21)30-15-13-28(3)14-16-30/h7-12,17H,5-6,13-16,18-19H2,1-4H3,(H,25,27).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 424.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111275203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).