4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide

C22H25FN4O2 — CID 111096763

IUPAC4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC#CCOc1cc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)ccc1OC
InChIInChI=1S/C22H25FN4O2/c1-3-14-29-21-15-17(4-9-20(21)28-2)16-25-22(24)27-12-10-26(11-13-27)19-7-5-18(23)6-8-19/h1,4-9,15H,10-14,16H2,2H3,(H2,24,25)
InChIKeyAYGNGNBNMRGTIB-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.48
Rot. Bonds6

About 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111096763) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID111096763
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC#CCOc1cc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)ccc1OC
InChIInChI=1S/C22H25FN4O2/c1-3-14-29-21-15-17(4-9-20(21)28-2)16-25-22(24)27-12-10-26(11-13-27)19-7-5-18(23)6-8-19/h1,4-9,15H,10-14,16H2,2H3,(H2,24,25)
InChIKeyAYGNGNBNMRGTIB-UHFFFAOYSA-N
XLogP2.48
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111049618
4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092
N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111096768
4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119120062
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 122097417
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111061352
N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111054161
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
4-(4-fluorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111024115

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide (CID 111096763) is 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide is C#CCOc1cc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)ccc1OC.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is AYGNGNBNMRGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-3-14-29-21-15-17(4-9-20(21)28-2)16-25-22(24)27-12-10-26(11-13-27)19-7-5-18(23)6-8-19/h1,4-9,15H,10-14,16H2,2H3,(H2,24,25).
What are the key properties of 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 396.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111096763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).