N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

C23H24FN5O3 — CID 111168859

IUPACN-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccnc1Oc1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H24FN5O3/c1-25-23(29-12-10-28(11-13-29)22(30)20-8-4-14-31-20)27-16-17-5-3-9-26-21(17)32-19-7-2-6-18(24)15-19/h2-9,14-15H,10-13,16H2,1H3,(H,25,27)
InChIKeyAFRATTDQEUXAQB-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.14
Rot. Bonds5

About N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111168859) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111168859
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC NameN-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccnc1Oc1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H24FN5O3/c1-25-23(29-12-10-28(11-13-29)22(30)20-8-4-14-31-20)27-16-17-5-3-9-26-21(17)32-19-7-2-6-18(24)15-19/h2-9,14-15H,10-13,16H2,1H3,(H,25,27)
InChIKeyAFRATTDQEUXAQB-UHFFFAOYSA-N
XLogP3.14
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378695
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111735595
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
4-(furan-2-carbonyl)-N'-methyl-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111167773
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168857
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111006992
N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168323
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979870
N-[(2,4-dimethoxyphenyl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168095
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168637
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]furan-2-carboxamide
CID 25289025

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (CID 111168859) is N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1cccnc1Oc1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is AFRATTDQEUXAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-25-23(29-12-10-28(11-13-29)22(30)20-8-4-14-31-20)27-16-17-5-3-9-26-21(17)32-19-7-2-6-18(24)15-19/h2-9,14-15H,10-13,16H2,1H3,(H,25,27).
What are the key properties of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 437.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111168859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).