N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide

C28H25N3O3 — CID 102298315

IUPACN-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide
SMILESO=C(NCc1ccccc1)C(c1ccccc1)N(Cc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H25N3O3/c32-28(29-20-22-12-4-1-5-13-22)27(24-16-8-3-9-17-24)30(21-23-14-6-2-7-15-23)25-18-10-11-19-26(25)31(33)34/h1-19,27H,20-21H2,(H,29,32)
InChIKeyKMYVBJODZSBUCD-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.66
Rot. Bonds9

About N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide

N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide (PubChem CID 102298315) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide
PubChem CID102298315
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC NameN-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide
SMILESO=C(NCc1ccccc1)C(c1ccccc1)N(Cc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H25N3O3/c32-28(29-20-22-12-4-1-5-13-22)27(24-16-8-3-9-17-24)30(21-23-14-6-2-7-15-23)25-18-10-11-19-26(25)31(33)34/h1-19,27H,20-21H2,(H,29,32)
InChIKeyKMYVBJODZSBUCD-UHFFFAOYSA-N
XLogP5.66
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
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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Related Compounds

(2S)-N-benzyl-2-(2-bromophenyl)-2-(2-nitrophenoxy)acetamide
CID 139078947
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CID 71091237
N-benzyl-2-(dibenzylamino)-3-hydroxypropanamide;methane
CID 144540822
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
N-benzyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-phenylacetamide
CID 133238234
2-[benzyl-(2-phenylacetyl)amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 133237149
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
benzyl N-[(1R)-2-hydroxy-1-phenylethyl]-N-[3-(2-nitrophenoxy)propyl]carbamate
CID 18726518
2-(N-butan-2-yl-2-nitroanilino)acetic acid
CID 60840201
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55417869
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide?
The IUPAC name of N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide (CID 102298315) is N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide.
What is the SMILES notation for N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide?
The canonical SMILES for N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide is O=C(NCc1ccccc1)C(c1ccccc1)N(Cc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide?
The InChIKey is KMYVBJODZSBUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c32-28(29-20-22-12-4-1-5-13-22)27(24-16-8-3-9-17-24)30(21-23-14-6-2-7-15-23)25-18-10-11-19-26(25)31(33)34/h1-19,27H,20-21H2,(H,29,32).
What are the key properties of N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide?
N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide has a molecular weight of 451.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(N-benzyl-2-nitroanilino)-2-phenylacetamide is sourced from PubChem (CID 102298315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).