1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C24H32FN5O — CID 111625302

IUPAC1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C24H32FN5O/c1-4-26-23(29-17-24(2,3)19-6-5-7-20(25)14-19)28-15-18-8-10-21(11-9-18)30-13-12-27-22(31)16-30/h5-11,14H,4,12-13,15-17H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyPBJVLGQPLUNYHO-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.79
Rot. Bonds7

About 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111625302) has the molecular formula C24H32FN5O and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111625302
Molecular FormulaC24H32FN5O
Molecular Weight425.55 g/mol
Exact Mass425.26
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C24H32FN5O/c1-4-26-23(29-17-24(2,3)19-6-5-7-20(25)14-19)28-15-18-8-10-21(11-9-18)30-13-12-27-22(31)16-30/h5-11,14H,4,12-13,15-17H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyPBJVLGQPLUNYHO-UHFFFAOYSA-N
XLogP2.79
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111625301
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111894873
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295616
N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111625559
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624728
1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110978665
1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111160708
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111625118
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111892763
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-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111216855

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111625302) is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is PBJVLGQPLUNYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O/c1-4-26-23(29-17-24(2,3)19-6-5-7-20(25)14-19)28-15-18-8-10-21(11-9-18)30-13-12-27-22(31)16-30/h5-11,14H,4,12-13,15-17H2,1-3H3,(H,27,31)(H2,26,28,29).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 425.55 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111625302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).