[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium

C20H25N4O4+ — CID 8791556

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4/c1-4-23(14(2)16-6-5-7-19(12-16)24(27)28)13-20(26)22-18-10-8-17(9-11-18)21-15(3)25/h5-12,14H,4,13H2,1-3H3,(H,21,25)(H,22,26)/p+1/t14-/m1/s1
InChIKeySHPLIYHTIKZUIJ-CQSZACIVSA-O
MW385.44 g/mol
LogP2.16
Rot. Bonds8

About [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium

[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium (PubChem CID 8791556) has the molecular formula C20H25N4O4+ and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium
PubChem CID8791556
Molecular FormulaC20H25N4O4+
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4/c1-4-23(14(2)16-6-5-7-19(12-16)24(27)28)13-20(26)22-18-10-8-17(9-11-18)21-15(3)25/h5-12,14H,4,13H2,1-3H3,(H,21,25)(H,22,26)/p+1/t14-/m1/s1
InChIKeySHPLIYHTIKZUIJ-CQSZACIVSA-O
XLogP2.16
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.16
H-Bond Donors ≤ 53
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

ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
CID 8683690
methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
CID 8785941
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 9060880
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8791503
N-(4-iodophenyl)-2-(3-nitrophenyl)propanamide
CID 106592010
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
CID 7864960
(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2268619
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium (CID 8791556) is [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium is CC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium?
The InChIKey is SHPLIYHTIKZUIJ-CQSZACIVSA-O. The full InChI is InChI=1S/C20H24N4O4/c1-4-23(14(2)16-6-5-7-19(12-16)24(27)28)13-20(26)22-18-10-8-17(9-11-18)21-15(3)25/h5-12,14H,4,13H2,1-3H3,(H,21,25)(H,22,26)/p+1/t14-/m1/s1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium?
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium has a molecular weight of 385.44 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium is sourced from PubChem (CID 8791556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).