4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide

C18H22FN5O — CID 111038776

IUPAC4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C18H22FN5O/c1-25-17-7-2-14(12-21-17)13-22-18(20)24-10-8-23(9-11-24)16-5-3-15(19)4-6-16/h2-7,12H,8-11,13H2,1H3,(H2,20,22)
InChIKeyMUMFHIXIKTXMAL-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.87
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 111038776) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID111038776
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C18H22FN5O/c1-25-17-7-2-14(12-21-17)13-22-18(20)24-10-8-23(9-11-24)16-5-3-15(19)4-6-16/h2-7,12H,8-11,13H2,1H3,(H2,20,22)
InChIKeyMUMFHIXIKTXMAL-UHFFFAOYSA-N
XLogP1.87
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.87
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'}

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Related Compounds

N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 122097417
4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117915
4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111049618
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
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111096763
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111051370

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide (CID 111038776) is 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide is COc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is MUMFHIXIKTXMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-25-17-7-2-14(12-21-17)13-22-18(20)24-10-8-23(9-11-24)16-5-3-15(19)4-6-16/h2-7,12H,8-11,13H2,1H3,(H2,20,22).
What are the key properties of 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 343.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111038776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).