N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C13H17F3N4O3 — CID 119501915

IUPACN-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCNCCNC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F3N4O3/c1-17-6-7-19-12(21)4-5-18-10-3-2-9(13(14,15)16)8-11(10)20(22)23/h2-3,8,17-18H,4-7H2,1H3,(H,19,21)
InChIKeyJJMPIEZQUKBMLD-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.75
Rot. Bonds8

About N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 119501915) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID119501915
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC NameN-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCNCCNC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F3N4O3/c1-17-6-7-19-12(21)4-5-18-10-3-2-9(13(14,15)16)8-11(10)20(22)23/h2-3,8,17-18H,4-7H2,1H3,(H,19,21)
InChIKeyJJMPIEZQUKBMLD-UHFFFAOYSA-N
XLogP1.75
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.75
H-Bond Donors ≤ 53
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-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535554
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 119501915) is N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is CNCCNC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is JJMPIEZQUKBMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-17-6-7-19-12(21)4-5-18-10-3-2-9(13(14,15)16)8-11(10)20(22)23/h2-3,8,17-18H,4-7H2,1H3,(H,19,21).
What are the key properties of N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 334.30 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 119501915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).