1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

C22H37ClFN5 — CID 111568949

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCN(C)CC1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C22H37ClFN5/c1-16(2)20(29-11-9-28(6)10-12-29)14-26-21(25-5)27-15-22(3,4)18-8-7-17(24)13-19(18)23/h7-8,13,16,20H,9-12,14-15H2,1-6H3,(H2,25,26,27)
InChIKeyMPZMHTJJYLEVQR-UHFFFAOYSA-N
MW426.02 g/mol
LogP3.19
Rot. Bonds7

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111568949) has the molecular formula C22H37ClFN5 and a molecular weight of 426.02 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111568949
Molecular FormulaC22H37ClFN5
Molecular Weight426.02 g/mol
Exact Mass425.27
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCN(C)CC1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C22H37ClFN5/c1-16(2)20(29-11-9-28(6)10-12-29)14-26-21(25-5)27-15-22(3,4)18-8-7-17(24)13-19(18)23/h7-8,13,16,20H,9-12,14-15H2,1-6H3,(H2,25,26,27)
InChIKeyMPZMHTJJYLEVQR-UHFFFAOYSA-N
XLogP3.19
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.02
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111569352
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111396532
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111569189
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111568960
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111569257
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111569252
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111569322
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111569262
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472562
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109464919
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111568949) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is C/N=C(\NCC(C(C)C)N1CCN(C)CC1)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is MPZMHTJJYLEVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClFN5/c1-16(2)20(29-11-9-28(6)10-12-29)14-26-21(25-5)27-15-22(3,4)18-8-7-17(24)13-19(18)23/h7-8,13,16,20H,9-12,14-15H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 426.02 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111568949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).