(E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide

C23H26FN3O2 — CID 9161760

IUPAC(E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide
SMILESO=C(/C=C/c1ccc(N2CCCCCC2)cc1)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H26FN3O2/c24-20-10-5-19(6-11-20)17-23(29)26-25-22(28)14-9-18-7-12-21(13-8-18)27-15-3-1-2-4-16-27/h5-14H,1-4,15-17H2,(H,25,28)(H,26,29)/b14-9+
InChIKeyRHOVZQNZUFXYMM-NTEUORMPSA-N
MW395.48 g/mol
LogP3.61
Rot. Bonds5

About (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide

(E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide (PubChem CID 9161760) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide
PubChem CID9161760
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide
SMILESO=C(/C=C/c1ccc(N2CCCCCC2)cc1)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H26FN3O2/c24-20-10-5-19(6-11-20)17-23(29)26-25-22(28)14-9-18-7-12-21(13-8-18)27-15-3-1-2-4-16-27/h5-14H,1-4,15-17H2,(H,25,28)(H,26,29)/b14-9+
InChIKeyRHOVZQNZUFXYMM-NTEUORMPSA-N
XLogP3.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-N'-(2-phenylacetyl)prop-2-enehydrazide
CID 923626
(E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
CID 9219034
2-(4-fluorophenyl)-N-[(E)-(4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 126242971
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3526016
(E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224931
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804359
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
N',1-bis[2-(4-fluorophenyl)acetyl]piperidine-3-carbohydrazide
CID 55738620
N'-[2-(4-fluorophenyl)acetyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbohydrazide
CID 43005507
3-(dimethylamino)-N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]propanehydrazide
CID 9417640
2-(4-fluorophenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983945
2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide
CID 142678121

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide (CID 9161760) is (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide is O=C(/C=C/c1ccc(N2CCCCCC2)cc1)NNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide?
The InChIKey is RHOVZQNZUFXYMM-NTEUORMPSA-N. The full InChI is InChI=1S/C23H26FN3O2/c24-20-10-5-19(6-11-20)17-23(29)26-25-22(28)14-9-18-7-12-21(13-8-18)27-15-3-1-2-4-16-27/h5-14H,1-4,15-17H2,(H,25,28)(H,26,29)/b14-9+.
What are the key properties of (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide?
(E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide has a molecular weight of 395.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 9161760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).