2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine

C18H28FN5O2 — CID 111072413

IUPAC2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN5O2/c1-14(13-26-2)22-18(20)21-8-7-17(25)24-11-9-23(10-12-24)16-5-3-15(19)4-6-16/h3-6,14H,7-13H2,1-2H3,(H3,20,21,22)
InChIKeyLVJOBSJQYZMRCY-UHFFFAOYSA-N
MW365.45 g/mol
LogP0.80
Rot. Bonds7

About 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111072413) has the molecular formula C18H28FN5O2 and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111072413
Molecular FormulaC18H28FN5O2
Molecular Weight365.45 g/mol
Exact Mass365.22
IUPAC Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN5O2/c1-14(13-26-2)22-18(20)21-8-7-17(25)24-11-9-23(10-12-24)16-5-3-15(19)4-6-16/h3-6,14H,7-13H2,1-2H3,(H3,20,21,22)
InChIKeyLVJOBSJQYZMRCY-UHFFFAOYSA-N
XLogP0.80
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 50.80
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

1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092227
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111061863
N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide
CID 111072399
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 9081569
propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate
CID 111037134
1-[(2S)-1-methoxypropan-2-yl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
CID 95284102
2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111089362
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylacetamide
CID 119117612
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316616
4-(4-fluorophenyl)-N'-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111035685
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111086172
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
CID 136921745

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111072413) is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/CCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is LVJOBSJQYZMRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O2/c1-14(13-26-2)22-18(20)21-8-7-17(25)24-11-9-23(10-12-24)16-5-3-15(19)4-6-16/h3-6,14H,7-13H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 365.45 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111072413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).