2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide

C24H23N5O7 — CID 3933915

IUPAC2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(CN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N5O7/c1-36-22-10-8-17(9-11-22)14-27(15-23(30)25-18-4-2-6-20(12-18)28(32)33)16-24(31)26-19-5-3-7-21(13-19)29(34)35/h2-13H,14-16H2,1H3,(H,25,30)(H,26,31)
InChIKeyDXLJITIPUQWMRE-UHFFFAOYSA-N
MW493.48 g/mol
LogP3.59
Rot. Bonds11

About 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide

2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide (PubChem CID 3933915) has the molecular formula C24H23N5O7 and a molecular weight of 493.48 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide
PubChem CID3933915
Molecular FormulaC24H23N5O7
Molecular Weight493.48 g/mol
Exact Mass493.16
IUPAC Name2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(CN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N5O7/c1-36-22-10-8-17(9-11-22)14-27(15-23(30)25-18-4-2-6-20(12-18)28(32)33)16-24(31)26-19-5-3-7-21(13-19)29(34)35/h2-13H,14-16H2,1H3,(H,25,30)(H,26,31)
InChIKeyDXLJITIPUQWMRE-UHFFFAOYSA-N
XLogP3.59
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8761647
N-(4-methoxyphenyl)-2-[methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]acetamide
CID 2658350
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
3-(4-methoxyphenyl)sulfonyl-N-(3-nitrophenyl)propanamide
CID 4307145
3-[2-(4-methoxyphenoxy)ethyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 78840441
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
2-[methyl-[(3-nitrophenyl)methyl]amino]-N-phenylacetamide
CID 34020532
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)butanamide
CID 21368486
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8961793

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide (CID 3933915) is 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide is COc1ccc(CN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide?
The InChIKey is DXLJITIPUQWMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O7/c1-36-22-10-8-17(9-11-22)14-27(15-23(30)25-18-4-2-6-20(12-18)28(32)33)16-24(31)26-19-5-3-7-21(13-19)29(34)35/h2-13H,14-16H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide?
2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide has a molecular weight of 493.48 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3933915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).