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

C18H21N3O4 — CID 51222088

IUPAC2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCc1ccc(OC(C)C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O4/c1-13-3-9-17(10-4-13)25-14(2)18(22)20-12-11-19-15-5-7-16(8-6-15)21(23)24/h3-10,14,19H,11-12H2,1-2H3,(H,20,22)
InChIKeyNQYFHSFDSDQUOC-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.90
Rot. Bonds8

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

2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide (PubChem CID 51222088) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
PubChem CID51222088
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCc1ccc(OC(C)C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O4/c1-13-3-9-17(10-4-13)25-14(2)18(22)20-12-11-19-15-5-7-16(8-6-15)21(23)24/h3-10,14,19H,11-12H2,1-2H3,(H,20,22)
InChIKeyNQYFHSFDSDQUOC-UHFFFAOYSA-N
XLogP2.90
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027
(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9308800
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
CID 120983952
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309061
N-(3-aminopropyl)-2-(4-methylphenoxy)propanamide;hydrochloride
CID 119407044

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide (CID 51222088) is 2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide is Cc1ccc(OC(C)C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
The InChIKey is NQYFHSFDSDQUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-3-9-17(10-4-13)25-14(2)18(22)20-12-11-19-15-5-7-16(8-6-15)21(23)24/h3-10,14,19H,11-12H2,1-2H3,(H,20,22).
What are the key properties of 2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide?
2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide has a molecular weight of 343.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 51222088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).