3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide

C18H21N3O4 — CID 9308609

IUPAC3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCc1ccccc1OCCC(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4/c1-14-4-2-3-5-17(14)25-13-10-18(22)20-12-11-19-15-6-8-16(9-7-15)21(23)24/h2-9,19H,10-13H2,1H3,(H,20,22)
InChIKeyZHRVGLFCAGVKBV-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.90
Rot. Bonds9

About 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide

3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide (PubChem CID 9308609) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
PubChem CID9308609
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCc1ccccc1OCCC(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4/c1-14-4-2-3-5-17(14)25-13-10-18(22)20-12-11-19-15-6-8-16(9-7-15)21(23)24/h2-9,19H,10-13H2,1H3,(H,20,22)
InChIKeyZHRVGLFCAGVKBV-UHFFFAOYSA-N
XLogP2.90
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.90
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-(2-methylphenoxy)ethyl]-4-nitroaniline
CID 60526977
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119502504
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-[[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-methyl-3-(2-methylphenoxy)propanamide
CID 60637088
N-(2-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38770498

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
The IUPAC name of 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide (CID 9308609) is 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
The canonical SMILES for 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide is Cc1ccccc1OCCC(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
The InChIKey is ZHRVGLFCAGVKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-14-4-2-3-5-17(14)25-13-10-18(22)20-12-11-19-15-6-8-16(9-7-15)21(23)24/h2-9,19H,10-13H2,1H3,(H,20,22).
What are the key properties of 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide has a molecular weight of 343.38 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 9308609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).