N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide

C20H25N3O4 — CID 119526461

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide
SMILESCC(C)c1ccc(C(N)CNC(=O)CCOc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O4/c1-14(2)15-7-9-16(10-8-15)17(21)13-22-20(24)11-12-27-19-6-4-3-5-18(19)23(25)26/h3-10,14,17H,11-13,21H2,1-2H3,(H,22,24)
InChIKeyYUALOILFYVDCNS-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.30
Rot. Bonds9

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide (PubChem CID 119526461) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide
PubChem CID119526461
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide
SMILESCC(C)c1ccc(C(N)CNC(=O)CCOc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O4/c1-14(2)15-7-9-16(10-8-15)17(21)13-22-20(24)11-12-27-19-6-4-3-5-18(19)23(25)26/h3-10,14,17H,11-13,21H2,1-2H3,(H,22,24)
InChIKeyYUALOILFYVDCNS-UHFFFAOYSA-N
XLogP3.30
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
N-(2-aminoethyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119384068
N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119502504
N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119407258
2-(2-nitrophenoxy)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 7916925
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 119525329
N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide
CID 119995399
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119526498
N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
CID 84553929
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-5-methoxypentanamide;hydrochloride
CID 119526500
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119525524

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide (CID 119526461) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide is CC(C)c1ccc(C(N)CNC(=O)CCOc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide?
The InChIKey is YUALOILFYVDCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-14(2)15-7-9-16(10-8-15)17(21)13-22-20(24)11-12-27-19-6-4-3-5-18(19)23(25)26/h3-10,14,17H,11-13,21H2,1-2H3,(H,22,24).
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide has a molecular weight of 371.44 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 119526461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).