1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine

C23H32FN5 — CID 111876579

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCc1cccc(F)c1
InChIInChI=1S/C23H32FN5/c1-25-23(27-17-19-8-6-11-21(24)16-19)26-12-7-13-29-15-14-28(2)18-22(29)20-9-4-3-5-10-20/h3-6,8-11,16,22H,7,12-15,17-18H2,1-2H3,(H2,25,26,27)
InChIKeyBWNQHFBNSBRXNK-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.87
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine

1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111876579) has the molecular formula C23H32FN5 and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111876579
Molecular FormulaC23H32FN5
Molecular Weight397.54 g/mol
Exact Mass397.26
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCc1cccc(F)c1
InChIInChI=1S/C23H32FN5/c1-25-23(27-17-19-8-6-11-21(24)16-19)26-12-7-13-29-15-14-28(2)18-22(29)20-9-4-3-5-10-20/h3-6,8-11,16,22H,7,12-15,17-18H2,1-2H3,(H2,25,26,27)
InChIKeyBWNQHFBNSBRXNK-UHFFFAOYSA-N
XLogP2.87
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904659
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
CID 111606643
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951164
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111340038
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
N',4-dimethyl-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211763
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178101
N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-phenylpropanamide
CID 37295921
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111877646

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine (CID 111876579) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is BWNQHFBNSBRXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5/c1-25-23(27-17-19-8-6-11-21(24)16-19)26-12-7-13-29-15-14-28(2)18-22(29)20-9-4-3-5-10-20/h3-6,8-11,16,22H,7,12-15,17-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 397.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111876579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).