1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine

C19H26FN5O — CID 136921745

IUPAC1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCC
InChIInChI=1S/C19H26FN5O/c1-3-10-22-19(21-4-2)23-11-9-18(26)25-14-12-24(13-15-25)17-7-5-16(20)6-8-17/h1,5-8H,4,9-15H2,2H3,(H2,21,22,23)
InChIKeyADRRTWXZGLATAU-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.05
Rot. Bonds6

About 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine

1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine (PubChem CID 136921745) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
PubChem CID136921745
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCC
InChIInChI=1S/C19H26FN5O/c1-3-10-22-19(21-4-2)23-11-9-18(26)25-14-12-24(13-15-25)17-7-5-16(20)6-8-17/h1,5-8H,4,9-15H2,2H3,(H2,21,22,23)
InChIKeyADRRTWXZGLATAU-UHFFFAOYSA-N
XLogP1.05
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530488
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine
CID 111345331
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316616
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850096
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
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925713
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525098
3-(ethylamino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 62832473
3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111165103
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950843
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136920422

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine (CID 136921745) is 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCC.
What is the InChIKey of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine?
The InChIKey is ADRRTWXZGLATAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-3-10-22-19(21-4-2)23-11-9-18(26)25-14-12-24(13-15-25)17-7-5-16(20)6-8-17/h1,5-8H,4,9-15H2,2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine has a molecular weight of 359.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-prop-2-ynylguanidine is sourced from PubChem (CID 136921745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).