2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide

C26H33FN6O4 — CID 176579181

IUPAC2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide
SMILES[H]/N=C(\Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCN)CC2)c1)c1ccccc1C(N)=O
InChIInChI=1S/C26H33FN6O4/c27-22-6-5-18(16-23(29)19-3-1-2-4-20(19)25(30)35)15-21(22)26(36)33-11-9-32(10-12-33)24(34)17-31-8-14-37-13-7-28/h1-6,15,29,31H,7-14,16-17,28H2,(H2,30,35)/b29-23+
InChIKeyZSVNHHUNJHQOLK-BYNJWEBRSA-N
MW512.59 g/mol
LogP0.38
Rot. Bonds12

About 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide

2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide (PubChem CID 176579181) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide.

Molecular Properties

Compound Name2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide
PubChem CID176579181
Molecular FormulaC26H33FN6O4
Molecular Weight512.59 g/mol
Exact Mass512.25
IUPAC Name2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide
SMILES[H]/N=C(\Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCN)CC2)c1)c1ccccc1C(N)=O
InChIInChI=1S/C26H33FN6O4/c27-22-6-5-18(16-23(29)19-3-1-2-4-20(19)25(30)35)15-21(22)26(36)33-11-9-32(10-12-33)24(34)17-31-8-14-37-13-7-28/h1-6,15,29,31H,7-14,16-17,28H2,(H2,30,35)/b29-23+
InChIKeyZSVNHHUNJHQOLK-BYNJWEBRSA-N
XLogP0.38
TPSA154.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide
CID 176579700
3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine
CID 176579179
acetamide;2-[2-[3-[4-[2-[4-[1-(2-cyclohexylacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide;ethane
CID 176582014
2-[2-[3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide
CID 176579306
tert-butyl (2S,4R)-4-[1-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
CID 176580631
ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide
CID 176582050
2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde
CID 176581485
2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide
CID 176582630
tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate
CID 176582676
2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide
CID 25218494
2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone
CID 176578259
CID 176580894
CID 176580894

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide?
The IUPAC name of 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide (CID 176579181) is 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide.
What is the SMILES notation for 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide?
The canonical SMILES for 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide is [H]/N=C(\Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCN)CC2)c1)c1ccccc1C(N)=O.
What is the InChIKey of 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide?
The InChIKey is ZSVNHHUNJHQOLK-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H33FN6O4/c27-22-6-5-18(16-23(29)19-3-1-2-4-20(19)25(30)35)15-21(22)26(36)33-11-9-32(10-12-33)24(34)17-31-8-14-37-13-7-28/h1-6,15,29,31H,7-14,16-17,28H2,(H2,30,35)/b29-23+.
What are the key properties of 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide?
2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide has a molecular weight of 512.59 g/mol, XLogP of 0.38, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide is sourced from PubChem (CID 176579181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).