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

C25H38N6 — CID 111694332

IUPAC1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCC(CC)(CN/C(=N\C)NCc1ccnc(N2CCN(C)CC2)c1)c1ccccc1
InChIInChI=1S/C25H38N6/c1-5-25(6-2,22-10-8-7-9-11-22)20-29-24(26-3)28-19-21-12-13-27-23(18-21)31-16-14-30(4)15-17-31/h7-13,18H,5-6,14-17,19-20H2,1-4H3,(H2,26,28,29)
InChIKeyRUMJXCCCKYFIBJ-UHFFFAOYSA-N
MW422.62 g/mol
LogP3.26
Rot. Bonds8

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

1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111694332) has the molecular formula C25H38N6 and a molecular weight of 422.62 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111694332
Molecular FormulaC25H38N6
Molecular Weight422.62 g/mol
Exact Mass422.32
IUPAC Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCC(CC)(CN/C(=N\C)NCc1ccnc(N2CCN(C)CC2)c1)c1ccccc1
InChIInChI=1S/C25H38N6/c1-5-25(6-2,22-10-8-7-9-11-22)20-29-24(26-3)28-19-21-12-13-27-23(18-21)31-16-14-30(4)15-17-31/h7-13,18H,5-6,14-17,19-20H2,1-4H3,(H2,26,28,29)
InChIKeyRUMJXCCCKYFIBJ-UHFFFAOYSA-N
XLogP3.26
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.26
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

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111947768
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111883279
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-pentylguanidine;hydroiodide
CID 111128632
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258993
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111130931
1-(4-ethoxybutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111946125
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111358222
1-(3-cyclohexylpropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111947692
2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-phenylpropanamide
CID 120597553
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134528
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111174635
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111694332) is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is CCC(CC)(CN/C(=N\C)NCc1ccnc(N2CCN(C)CC2)c1)c1ccccc1.
What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is RUMJXCCCKYFIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6/c1-5-25(6-2,22-10-8-7-9-11-22)20-29-24(26-3)28-19-21-12-13-27-23(18-21)31-16-14-30(4)15-17-31/h7-13,18H,5-6,14-17,19-20H2,1-4H3,(H2,26,28,29).
What are the key properties of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 422.62 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111694332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).