N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide

C13H19N3O4 — CID 115671732

IUPACN-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
SMILESCOCCNC(=O)CCNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H19N3O4/c1-10-9-11(16(18)19)3-4-12(10)14-6-5-13(17)15-7-8-20-2/h3-4,9,14H,5-8H2,1-2H3,(H,15,17)
InChIKeyDPTCMJKCXVGKQS-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.47
Rot. Bonds8

About N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide

N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide (PubChem CID 115671732) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
PubChem CID115671732
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
SMILESCOCCNC(=O)CCNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H19N3O4/c1-10-9-11(16(18)19)3-4-12(10)14-6-5-13(17)15-7-8-20-2/h3-4,9,14H,5-8H2,1-2H3,(H,15,17)
InChIKeyDPTCMJKCXVGKQS-UHFFFAOYSA-N
XLogP1.47
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyethyl)-2-(2-methyl-4-nitroanilino)propanamide
CID 115573862
3-(2-methyl-5-nitroanilino)-N-propylpropanamide
CID 55091259
N-(2-methoxyethyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072497
2-(2-chloro-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 26448563
3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide
CID 104713839
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 43465699
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
N-(2-methoxyethyl)-2-(3-nitroanilino)acetamide
CID 113218646

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide?
The IUPAC name of N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide (CID 115671732) is N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide?
The canonical SMILES for N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide is COCCNC(=O)CCNc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide?
The InChIKey is DPTCMJKCXVGKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-10-9-11(16(18)19)3-4-12(10)14-6-5-13(17)15-7-8-20-2/h3-4,9,14H,5-8H2,1-2H3,(H,15,17).
What are the key properties of N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide?
N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide has a molecular weight of 281.31 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide is sourced from PubChem (CID 115671732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).