1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C24H39FN6O — CID 111316616

IUPAC1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H39FN6O/c1-4-26-24(28-21-10-13-29(14-11-21)19(2)3)27-12-9-23(32)31-17-15-30(16-18-31)22-7-5-20(25)6-8-22/h5-8,19,21H,4,9-18H2,1-3H3,(H2,26,27,28)
InChIKeyFBEZFKHVRMZJMS-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.29
Rot. Bonds7

About 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111316616) has the molecular formula C24H39FN6O and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111316616
Molecular FormulaC24H39FN6O
Molecular Weight446.62 g/mol
Exact Mass446.32
IUPAC Name1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H39FN6O/c1-4-26-24(28-21-10-13-29(14-11-21)19(2)3)27-12-9-23(32)31-17-15-30(16-18-31)22-7-5-20(25)6-8-22/h5-8,19,21H,4,9-18H2,1-3H3,(H2,26,27,28)
InChIKeyFBEZFKHVRMZJMS-UHFFFAOYSA-N
XLogP2.29
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.29
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-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318855
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530488
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
CID 136921745
2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111965690
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111497651
1-ethyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318459
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine
CID 111345331
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319159
3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111318283
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316663
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111316616) is 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is FBEZFKHVRMZJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FN6O/c1-4-26-24(28-21-10-13-29(14-11-21)19(2)3)27-12-9-23(32)31-17-15-30(16-18-31)22-7-5-20(25)6-8-22/h5-8,19,21H,4,9-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 446.62 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111316616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).