N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide

C23H21N3O5 — CID 43887414

IUPACN-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O5/c1-16(31-21-13-11-20(12-14-21)26(29)30)22(27)25-19-9-7-18(8-10-19)23(28)24-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H,24,28)(H,25,27)
InChIKeyPNUJEDQNNSCIBL-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.93
Rot. Bonds8

About N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide

N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide (PubChem CID 43887414) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide
PubChem CID43887414
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O5/c1-16(31-21-13-11-20(12-14-21)26(29)30)22(27)25-19-9-7-18(8-10-19)23(28)24-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H,24,28)(H,25,27)
InChIKeyPNUJEDQNNSCIBL-UHFFFAOYSA-N
XLogP3.93
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-benzyl-4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzamide
CID 4252954
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
2-(4-nitrophenoxy)-N-[4-(3-phenylpropanoylamino)phenyl]propanamide
CID 17233582
N-benzyl-4-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 28639887
1-N-benzyl-4-N-(4-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109046741
N-benzyl-4-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]oxybenzamide
CID 7709326
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
CID 4951235
N'-[(2R)-2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 8864494
N'-[2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 4951406

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide?
The IUPAC name of N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide (CID 43887414) is N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide.
What is the SMILES notation for N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide?
The canonical SMILES for N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide?
The InChIKey is PNUJEDQNNSCIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-16(31-21-13-11-20(12-14-21)26(29)30)22(27)25-19-9-7-18(8-10-19)23(28)24-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide?
N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide has a molecular weight of 419.44 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide is sourced from PubChem (CID 43887414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).