N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide

C20H20FN3O3 — CID 3414927

IUPACN-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(C=Cc1ccc(F)cc1)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C20H20FN3O3/c21-17-9-6-15(7-10-17)8-11-19(26)23-24-20(27)13-12-18(25)22-14-16-4-2-1-3-5-16/h1-11H,12-14H2,(H,22,25)(H,23,26)(H,24,27)
InChIKeyAZKKKSANOFGVRT-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.08
Rot. Bonds7

About N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide

N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide (PubChem CID 3414927) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide
PubChem CID3414927
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC NameN-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(C=Cc1ccc(F)cc1)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C20H20FN3O3/c21-17-9-6-15(7-10-17)8-11-19(26)23-24-20(27)13-12-18(25)22-14-16-4-2-1-3-5-16/h1-11H,12-14H2,(H,22,25)(H,23,26)(H,24,27)
InChIKeyAZKKKSANOFGVRT-UHFFFAOYSA-N
XLogP2.08
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
N-benzyl-4-[2-[(Z)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-4-oxobutanamide
CID 92962067
N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 17195877
3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
CID 3474570
3-(dimethylamino)-N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]propanehydrazide
CID 9417640
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
CID 59475037
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
N-benzyl-4-[2-[4-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-4-oxobutanamide
CID 3359263

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide (CID 3414927) is N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide is O=C(C=Cc1ccc(F)cc1)NNC(=O)CCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is AZKKKSANOFGVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-17-9-6-15(7-10-17)8-11-19(26)23-24-20(27)13-12-18(25)22-14-16-4-2-1-3-5-16/h1-11H,12-14H2,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide?
N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 369.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 3414927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).