(E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide

C19H28FN5 — CID 142173731

IUPAC(E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide
SMILES[H]/N=C/C(/C(=N/Cc1ccccc1F)NCC)=C(/C)N1CCN(C)CC1
InChIInChI=1S/C19H28FN5/c1-4-22-19(23-14-16-7-5-6-8-18(16)20)17(13-21)15(2)25-11-9-24(3)10-12-25/h5-8,13,21H,4,9-12,14H2,1-3H3,(H,22,23)/b17-15+,21-13+
InChIKeyVNSCTSVYADLKCG-IHEKDVFLSA-N
MW345.47 g/mol
LogP2.50
Rot. Bonds6

About (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide

(E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide (PubChem CID 142173731) has the molecular formula C19H28FN5 and a molecular weight of 345.47 g/mol. Its IUPAC name is (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide.

Molecular Properties

Compound Name(E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide
PubChem CID142173731
Molecular FormulaC19H28FN5
Molecular Weight345.47 g/mol
Exact Mass345.23
IUPAC Name(E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide
SMILES[H]/N=C/C(/C(=N/Cc1ccccc1F)NCC)=C(/C)N1CCN(C)CC1
InChIInChI=1S/C19H28FN5/c1-4-22-19(23-14-16-7-5-6-8-18(16)20)17(13-21)15(2)25-11-9-24(3)10-12-25/h5-8,13,21H,4,9-12,14H2,1-3H3,(H,22,23)/b17-15+,21-13+
InChIKeyVNSCTSVYADLKCG-IHEKDVFLSA-N
XLogP2.50
TPSA54.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
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

CID 44419881
CID 44419881
(2R)-2-(6,8a-dihydro-3H-quinazolin-4-ylideneamino)-N-methyl-2-phenylethanamine
CID 136277828
CID 44419840
CID 44419840
N-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 44419865
CID 44419866
CID 44419866
CID 44419867
CID 44419867
CID 44419876
CID 44419876
CID 44419878
CID 44419878
CID 44419882
CID 44419882
CID 44419894
CID 44419894
CID 44419895
CID 44419895
CID 44419900
CID 44419900

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide?
The IUPAC name of (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide (CID 142173731) is (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide.
What is the SMILES notation for (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide?
The canonical SMILES for (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide is [H]/N=C/C(/C(=N/Cc1ccccc1F)NCC)=C(/C)N1CCN(C)CC1.
What is the InChIKey of (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide?
The InChIKey is VNSCTSVYADLKCG-IHEKDVFLSA-N. The full InChI is InChI=1S/C19H28FN5/c1-4-22-19(23-14-16-7-5-6-8-18(16)20)17(13-21)15(2)25-11-9-24(3)10-12-25/h5-8,13,21H,4,9-12,14H2,1-3H3,(H,22,23)/b17-15+,21-13+.
What are the key properties of (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide?
(E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide has a molecular weight of 345.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N'-[(2-fluorophenyl)methyl]-2-methanimidoyl-3-(4-methylpiperazin-1-yl)but-2-enimidamide is sourced from PubChem (CID 142173731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).