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

C22H32N6O — CID 111004559

IUPAC1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCOc1ccccc1
InChIInChI=1S/C22H32N6O/c1-3-23-22(25-11-16-29-20-7-5-4-6-8-20)26-18-19-9-10-24-21(17-19)28-14-12-27(2)13-15-28/h4-10,17H,3,11-16,18H2,1-2H3,(H2,23,25,26)
InChIKeyXZRKJVPWVBCADG-UHFFFAOYSA-N
MW396.54 g/mol
LogP1.97
Rot. Bonds8

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

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111004559) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111004559
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCOc1ccccc1
InChIInChI=1S/C22H32N6O/c1-3-23-22(25-11-16-29-20-7-5-4-6-8-20)26-18-19-9-10-24-21(17-19)28-14-12-27(2)13-15-28/h4-10,17H,3,11-16,18H2,1-2H3,(H2,23,25,26)
InChIKeyXZRKJVPWVBCADG-UHFFFAOYSA-N
XLogP1.97
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111277526
1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111006575
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193968
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111393133
1-ethyl-3-(2-methoxyethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110942566
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111182107
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006588
1-ethyl-3-(2-methoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110942557
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409728
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372931
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690930
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111353174

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine (CID 111004559) is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine is CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is XZRKJVPWVBCADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-3-23-22(25-11-16-29-20-7-5-4-6-8-20)26-18-19-9-10-24-21(17-19)28-14-12-27(2)13-15-28/h4-10,17H,3,11-16,18H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine?
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 396.54 g/mol, XLogP of 1.97, 8 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-phenoxyethyl)guanidine is sourced from PubChem (CID 111004559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).