N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide

C23H31FN6 — CID 110955704

IUPACN-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC1
InChIInChI=1S/C23H31FN6/c1-2-25-23(30-11-3-4-12-30)27-18-19-9-10-26-22(17-19)29-15-13-28(14-16-29)21-7-5-20(24)6-8-21/h5-10,17H,2-4,11-16,18H2,1H3,(H,25,27)
InChIKeyYYVOHTOXZFNAQH-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.11
Rot. Bonds5

About N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide

N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 110955704) has the molecular formula C23H31FN6 and a molecular weight of 410.54 g/mol. Its IUPAC name is N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID110955704
Molecular FormulaC23H31FN6
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC NameN-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC1
InChIInChI=1S/C23H31FN6/c1-2-25-23(30-11-3-4-12-30)27-18-19-9-10-26-22(17-19)29-15-13-28(14-16-29)21-7-5-20(24)6-8-21/h5-10,17H,2-4,11-16,18H2,1H3,(H,25,27)
InChIKeyYYVOHTOXZFNAQH-UHFFFAOYSA-N
XLogP3.11
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.11
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-ethyl-4-phenyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962078
N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111165778
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111061860
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111290549
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955872
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-propylguanidine
CID 111061819
4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
N-ethyl-3,5-dimethyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111154175
N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960658
1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607112
N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242647

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide (CID 110955704) is N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC1.
What is the InChIKey of N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is YYVOHTOXZFNAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6/c1-2-25-23(30-11-3-4-12-30)27-18-19-9-10-26-22(17-19)29-15-13-28(14-16-29)21-7-5-20(24)6-8-21/h5-10,17H,2-4,11-16,18H2,1H3,(H,25,27).
What are the key properties of N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 410.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110955704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).