N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

C26H27N3O6 — CID 46656128

IUPACN-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCOc1cc(CCNC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H27N3O6/c1-34-23-16-20(22(29(32)33)17-24(23)35-2)13-14-27-26(31)21(15-18-9-5-3-6-10-18)28-25(30)19-11-7-4-8-12-19/h3-12,16-17,21H,13-15H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyYCUINRIYXBVCPA-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.31
Rot. Bonds11

About N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 46656128) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID46656128
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC NameN-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCOc1cc(CCNC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H27N3O6/c1-34-23-16-20(22(29(32)33)17-24(23)35-2)13-14-27-26(31)21(15-18-9-5-3-6-10-18)28-25(30)19-11-7-4-8-12-19/h3-12,16-17,21H,13-15H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyYCUINRIYXBVCPA-UHFFFAOYSA-N
XLogP3.31
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
N-[(2R)-1-[2-(2-nitroanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41275510
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
4-chloro-N-[1-oxo-3-phenyl-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-yl]benzamide
CID 46520850
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120608355
2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 24517031

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 46656128) is N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is COc1cc(CCNC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is YCUINRIYXBVCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-34-23-16-20(22(29(32)33)17-24(23)35-2)13-14-27-26(31)21(15-18-9-5-3-6-10-18)28-25(30)19-11-7-4-8-12-19/h3-12,16-17,21H,13-15H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 477.52 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 46656128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).