N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide

C22H19N3O4 — CID 7200312

IUPACN-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H19N3O4/c26-21(17-9-5-2-6-10-17)24-20(15-16-7-3-1-4-8-16)22(27)23-18-11-13-19(14-12-18)25(28)29/h1-14,20H,15H2,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyPZXSBPUCCSKZFZ-FQEVSTJZSA-N
MW389.41 g/mol
LogP3.57
Rot. Bonds7

About N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 7200312) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID7200312
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC NameN-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H19N3O4/c26-21(17-9-5-2-6-10-17)24-20(15-16-7-3-1-4-8-16)22(27)23-18-11-13-19(14-12-18)25(28)29/h1-14,20H,15H2,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyPZXSBPUCCSKZFZ-FQEVSTJZSA-N
XLogP3.57
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide (CID 7200312) is N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is PZXSBPUCCSKZFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N3O4/c26-21(17-9-5-2-6-10-17)24-20(15-16-7-3-1-4-8-16)22(27)23-18-11-13-19(14-12-18)25(28)29/h1-14,20H,15H2,(H,23,27)(H,24,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 389.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 7200312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).