N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide

C26H25N3O4 — CID 91285475

IUPACN-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide
SMILESO=C(C=Cc1ccc(C(CNC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1)NO
InChIInChI=1S/C26H25N3O4/c30-24(29-33)16-13-19-11-14-21(15-12-19)23(18-28-25(31)22-9-5-2-6-10-22)26(32)27-17-20-7-3-1-4-8-20/h1-16,23,33H,17-18H2,(H,27,32)(H,28,31)(H,29,30)
InChIKeyJBKHXERVFIJVNP-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.04
Rot. Bonds9

About N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide

N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide (PubChem CID 91285475) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide
PubChem CID91285475
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide
SMILESO=C(C=Cc1ccc(C(CNC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1)NO
InChIInChI=1S/C26H25N3O4/c30-24(29-33)16-13-19-11-14-21(15-12-19)23(18-28-25(31)22-9-5-2-6-10-22)26(32)27-17-20-7-3-1-4-8-20/h1-16,23,33H,17-18H2,(H,27,32)(H,28,31)(H,29,30)
InChIKeyJBKHXERVFIJVNP-UHFFFAOYSA-N
XLogP3.04
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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

N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide
CID 87733584
N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide
CID 173151297
[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
CID 127038546
(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239867
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
N-benzyl-4-(3,3-dimethylbut-1-enyl)benzamide
CID 85424416
N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide
CID 173151272
(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
CID 59475037
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548
N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide
CID 55868764
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide (CID 91285475) is N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide is O=C(C=Cc1ccc(C(CNC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1)NO.
What is the InChIKey of N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide?
The InChIKey is JBKHXERVFIJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-24(29-33)16-13-19-11-14-21(15-12-19)23(18-28-25(31)22-9-5-2-6-10-22)26(32)27-17-20-7-3-1-4-8-20/h1-16,23,33H,17-18H2,(H,27,32)(H,28,31)(H,29,30).
What are the key properties of N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide?
N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide has a molecular weight of 443.50 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 91285475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).