N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

C18H21ClFN5O — CID 122097417

IUPACN'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESCOc1ncc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C18H21ClFN5O/c1-26-17-16(19)10-13(11-22-17)12-23-18(21)25-8-6-24(7-9-25)15-4-2-14(20)3-5-15/h2-5,10-11H,6-9,12H2,1H3,(H2,21,23)
InChIKeyMJGVTRSYSXVLOM-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.52
Rot. Bonds4

About N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 122097417) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
PubChem CID122097417
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC NameN'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESCOc1ncc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C18H21ClFN5O/c1-26-17-16(19)10-13(11-22-17)12-23-18(21)25-8-6-24(7-9-25)15-4-2-14(20)3-5-15/h2-5,10-11H,6-9,12H2,1H3,(H2,21,23)
InChIKeyMJGVTRSYSXVLOM-UHFFFAOYSA-N
XLogP2.52
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.52
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

4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
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'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117915
4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111096763
4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111061352
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
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'-[(4-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 122096482
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111093341

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (CID 122097417) is N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is COc1ncc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is MJGVTRSYSXVLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O/c1-26-17-16(19)10-13(11-22-17)12-23-18(21)25-8-6-24(7-9-25)15-4-2-14(20)3-5-15/h2-5,10-11H,6-9,12H2,1H3,(H2,21,23).
What are the key properties of N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 377.85 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 122097417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).