N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide

C31H27N3O4 — CID 87733584

IUPACN-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide
SMILESO=C(/C=C/c1cccc(C(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NCc2ccccc2)c1)NO
InChIInChI=1S/C31H27N3O4/c35-28(34-38)19-14-22-10-7-13-27(20-22)29(31(37)32-21-23-8-3-1-4-9-23)33-30(36)26-17-15-25(16-18-26)24-11-5-2-6-12-24/h1-20,29,38H,21H2,(H,32,37)(H,33,36)(H,34,35)/b19-14+
InChIKeyFLSMOTVGBDNZEH-XMHGGMMESA-N
MW505.57 g/mol
LogP4.66
Rot. Bonds9

About N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide

N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 87733584) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide
PubChem CID87733584
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC NameN-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide
SMILESO=C(/C=C/c1cccc(C(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NCc2ccccc2)c1)NO
InChIInChI=1S/C31H27N3O4/c35-28(34-38)19-14-22-10-7-13-27(20-22)29(31(37)32-21-23-8-3-1-4-9-23)33-30(36)26-17-15-25(16-18-26)24-11-5-2-6-12-24/h1-20,29,38H,21H2,(H,32,37)(H,33,36)(H,34,35)/b19-14+
InChIKeyFLSMOTVGBDNZEH-XMHGGMMESA-N
XLogP4.66
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.66
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

3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide
CID 87733424
N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide
CID 91285475
(E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide
CID 15981897
N-[2-oxo-1-phenyl-2-[[4-(phenylmethoxymethyl)phenyl]methylamino]ethyl]benzamide
CID 60553571
4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide
CID 55946553
[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
CID 127038546
N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide
CID 55868764
4-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 123393502
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
(2Z,4E)-N-benzyl-3-methyl-5-phenylpenta-2,4-dienamide
CID 102036043
N-[(3-chlorophenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51163645
(E)-N-hydroxy-3-[3-(4-hydroxyphenyl)phenyl]prop-2-enamide;(E)-3-[3-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 159561023

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide?
The IUPAC name of N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide (CID 87733584) is N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide is O=C(/C=C/c1cccc(C(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NCc2ccccc2)c1)NO.
What is the InChIKey of N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide?
The InChIKey is FLSMOTVGBDNZEH-XMHGGMMESA-N. The full InChI is InChI=1S/C31H27N3O4/c35-28(34-38)19-14-22-10-7-13-27(20-22)29(31(37)32-21-23-8-3-1-4-9-23)33-30(36)26-17-15-25(16-18-26)24-11-5-2-6-12-24/h1-20,29,38H,21H2,(H,32,37)(H,33,36)(H,34,35)/b19-14+.
What are the key properties of N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide?
N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 505.57 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 87733584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).