2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine

C21H29FN6O — CID 111061863

IUPAC2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H29FN6O/c1-16(15-29-2)26-21(23)25-14-17-7-8-24-20(13-17)28-11-9-27(10-12-28)19-5-3-18(22)4-6-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,23,25,26)
InChIKeyFWBCSDPERKTECB-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.99
Rot. Bonds7

About 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine

2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111061863) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111061863
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H29FN6O/c1-16(15-29-2)26-21(23)25-14-17-7-8-24-20(13-17)28-11-9-27(10-12-28)19-5-3-18(22)4-6-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,23,25,26)
InChIKeyFWBCSDPERKTECB-UHFFFAOYSA-N
XLogP1.99
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805477
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111061824
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-propylguanidine
CID 111061819
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111061859
1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111061822
1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine
CID 111061843
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
CID 111049026
4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111061860
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111072413
1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049027
1-(6-methylheptan-2-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041209

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111061863) is 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is FWBCSDPERKTECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O/c1-16(15-29-2)26-21(23)25-14-17-7-8-24-20(13-17)28-11-9-27(10-12-28)19-5-3-18(22)4-6-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,23,25,26).
What are the key properties of 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 400.50 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111061863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).