N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride

C14H20ClF3N4O3 — CID 119506796

IUPACN-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
SMILESCCNCCNC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19F3N4O3.ClH/c1-2-18-7-8-20-13(22)5-6-19-11-4-3-10(14(15,16)17)9-12(11)21(23)24;/h3-4,9,18-19H,2,5-8H2,1H3,(H,20,22);1H
InChIKeyBBFFUVZYIIAHDS-UHFFFAOYSA-N
MW384.79 g/mol
LogP2.56
Rot. Bonds9

About N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride

N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride (PubChem CID 119506796) has the molecular formula C14H20ClF3N4O3 and a molecular weight of 384.79 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
PubChem CID119506796
Molecular FormulaC14H20ClF3N4O3
Molecular Weight384.79 g/mol
Exact Mass384.12
IUPAC NameN-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
SMILESCCNCCNC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19F3N4O3.ClH/c1-2-18-7-8-20-13(22)5-6-19-11-4-3-10(14(15,16)17)9-12(11)21(23)24;/h3-4,9,18-19H,2,5-8H2,1H3,(H,20,22);1H
InChIKeyBBFFUVZYIIAHDS-UHFFFAOYSA-N
XLogP2.56
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 52.56
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-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
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-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
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
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride (CID 119506796) is N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride is CCNCCNC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride?
The InChIKey is BBFFUVZYIIAHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3.ClH/c1-2-18-7-8-20-13(22)5-6-19-11-4-3-10(14(15,16)17)9-12(11)21(23)24;/h3-4,9,18-19H,2,5-8H2,1H3,(H,20,22);1H.
What are the key properties of N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride?
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride has a molecular weight of 384.79 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride is sourced from PubChem (CID 119506796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).