4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide

C20H30FN5O2 — CID 110963711

IUPAC4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C20H30FN5O2/c1-3-22-20(26-8-6-24(7-9-26)16(2)27)23-15-17-4-5-19(18(21)14-17)25-10-12-28-13-11-25/h4-5,14H,3,6-13,15H2,1-2H3,(H,22,23)
InChIKeyUDZSTIBWAZTLAX-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.29
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 110963711) has the molecular formula C20H30FN5O2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
PubChem CID110963711
Molecular FormulaC20H30FN5O2
Molecular Weight391.49 g/mol
Exact Mass391.24
IUPAC Name4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C20H30FN5O2/c1-3-22-20(26-8-6-24(7-9-26)16(2)27)23-15-17-4-5-19(18(21)14-17)25-10-12-28-13-11-25/h4-5,14H,3,6-13,15H2,1-2H3,(H,22,23)
InChIKeyUDZSTIBWAZTLAX-UHFFFAOYSA-N
XLogP1.29
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.29
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

ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163302
tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730201
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747801
tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730200
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178981
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266686
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872999
N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927881
1-cyclopentyl-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 110992219
4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide
CID 110962751

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide (CID 110963711) is 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is UDZSTIBWAZTLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O2/c1-3-22-20(26-8-6-24(7-9-26)16(2)27)23-15-17-4-5-19(18(21)14-17)25-10-12-28-13-11-25/h4-5,14H,3,6-13,15H2,1-2H3,(H,22,23).
What are the key properties of 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 391.49 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110963711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).