4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide

C20H23N3O5 — CID 26420439

IUPAC4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O5/c1-2-28-16-9-7-15(8-10-16)19(24)11-12-20(25)22-14-13-21-17-5-3-4-6-18(17)23(26)27/h3-10,21H,2,11-14H2,1H3,(H,22,25)
InChIKeyKYHUQBFACNGTRS-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.18
Rot. Bonds11

About 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide

4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide (PubChem CID 26420439) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide
PubChem CID26420439
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O5/c1-2-28-16-9-7-15(8-10-16)19(24)11-12-20(25)22-14-13-21-17-5-3-4-6-18(17)23(26)27/h3-10,21H,2,11-14H2,1H3,(H,22,25)
InChIKeyKYHUQBFACNGTRS-UHFFFAOYSA-N
XLogP3.18
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 134046513
2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278380
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 9031176
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4-oxobutanamide
CID 880605
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
2-(2,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278952

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide (CID 26420439) is 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)NCCNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide?
The InChIKey is KYHUQBFACNGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-2-28-16-9-7-15(8-10-16)19(24)11-12-20(25)22-14-13-21-17-5-3-4-6-18(17)23(26)27/h3-10,21H,2,11-14H2,1H3,(H,22,25).
What are the key properties of 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide?
4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide has a molecular weight of 385.42 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide is sourced from PubChem (CID 26420439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).