3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide

C30H27N3O4 — CID 87733424

IUPAC3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=CN(Cc1cccc2ccccc12)C(C(=O)NCc1ccccc1)c1cccc(C=CC(=O)NO)c1
InChIInChI=1S/C30H27N3O4/c34-21-33(20-26-14-7-12-24-11-4-5-15-27(24)26)29(30(36)31-19-23-8-2-1-3-9-23)25-13-6-10-22(18-25)16-17-28(35)32-37/h1-18,21,29,37H,19-20H2,(H,31,36)(H,32,35)
InChIKeyDLIQOCXQTRFASD-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.37
Rot. Bonds10

About 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide

3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 87733424) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID87733424
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=CN(Cc1cccc2ccccc12)C(C(=O)NCc1ccccc1)c1cccc(C=CC(=O)NO)c1
InChIInChI=1S/C30H27N3O4/c34-21-33(20-26-14-7-12-24-11-4-5-15-27(24)26)29(30(36)31-19-23-8-2-1-3-9-23)25-13-6-10-22(18-25)16-17-28(35)32-37/h1-18,21,29,37H,19-20H2,(H,31,36)(H,32,35)
InChIKeyDLIQOCXQTRFASD-UHFFFAOYSA-N
XLogP4.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide
CID 15981897
N-[2-(benzylamino)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-oxoethyl]-4-phenylbenzamide
CID 87733584
N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide
CID 91285475
N-hydroxy-3-naphthalen-2-ylprop-2-enamide
CID 54114861
N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide
CID 72772160
(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239867
(E,2S,3S)-N-benzyl-3-methyl-2,5-diphenylpent-4-enamide
CID 164898987
N-[(3-chlorophenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51163645
(2Z,4E)-N-benzyl-3-methyl-5-phenylpenta-2,4-dienamide
CID 102036043
(E)-N-benzyl-2-(dibenzylamino)-4-phenylbut-3-enamide
CID 20870717
(E)-3-[4-[[2-(9H-carbazol-1-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150430
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041729

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide (CID 87733424) is 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide is O=CN(Cc1cccc2ccccc12)C(C(=O)NCc1ccccc1)c1cccc(C=CC(=O)NO)c1.
What is the InChIKey of 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is DLIQOCXQTRFASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c34-21-33(20-26-14-7-12-24-11-4-5-15-27(24)26)29(30(36)31-19-23-8-2-1-3-9-23)25-13-6-10-22(18-25)16-17-28(35)32-37/h1-18,21,29,37H,19-20H2,(H,31,36)(H,32,35).
What are the key properties of 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide?
3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 493.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(benzylamino)-1-[formyl(naphthalen-1-ylmethyl)amino]-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87733424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).