N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide

C24H23N3O3 — CID 44592075

IUPACN-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccccc2)cc1
InChIInChI=1S/C24H23N3O3/c1-30-21-14-12-20(13-15-21)23(28)26-22(16-18-8-4-2-5-9-18)24(29)27-25-17-19-10-6-3-7-11-19/h2-15,17,22H,16H2,1H3,(H,26,28)(H,27,29)/b25-17+/t22-/m0/s1
InChIKeyKOMBWBVSCNPGTE-ALAMRGAJSA-N
MW401.47 g/mol
LogP3.19
Rot. Bonds8

About N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide

N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide (PubChem CID 44592075) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide
PubChem CID44592075
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC NameN-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccccc2)cc1
InChIInChI=1S/C24H23N3O3/c1-30-21-14-12-20(13-15-21)23(28)26-22(16-18-8-4-2-5-9-18)24(29)27-25-17-19-10-6-3-7-11-19/h2-15,17,22H,16H2,1H3,(H,26,28)(H,27,29)/b25-17+/t22-/m0/s1
InChIKeyKOMBWBVSCNPGTE-ALAMRGAJSA-N
XLogP3.19
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide (CID 44592075) is N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide?
The InChIKey is KOMBWBVSCNPGTE-ALAMRGAJSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-30-21-14-12-20(13-15-21)23(28)26-22(16-18-8-4-2-5-9-18)24(29)27-25-17-19-10-6-3-7-11-19/h2-15,17,22H,16H2,1H3,(H,26,28)(H,27,29)/b25-17+/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide has a molecular weight of 401.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 44592075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).