N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride

C15H20ClF3N4O3 — CID 119615025

IUPACN-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
SMILESCl.NCC(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H19F3N4O3.ClH/c16-15(17,18)10-3-4-11(13(7-10)22(24)25)20-6-5-14(23)21-12(8-19)9-1-2-9;/h3-4,7,9,12,20H,1-2,5-6,8,19H2,(H,21,23);1H
InChIKeyXELKCLLDMZNNAC-UHFFFAOYSA-N
MW396.80 g/mol
LogP2.69
Rot. Bonds8

About N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride

N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride (PubChem CID 119615025) has the molecular formula C15H20ClF3N4O3 and a molecular weight of 396.80 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
PubChem CID119615025
Molecular FormulaC15H20ClF3N4O3
Molecular Weight396.80 g/mol
Exact Mass396.12
IUPAC NameN-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
SMILESCl.NCC(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H19F3N4O3.ClH/c16-15(17,18)10-3-4-11(13(7-10)22(24)25)20-6-5-14(23)21-12(8-19)9-1-2-9;/h3-4,7,9,12,20H,1-2,5-6,8,19H2,(H,21,23);1H
InChIKeyXELKCLLDMZNNAC-UHFFFAOYSA-N
XLogP2.69
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 52.69
H-Bond Donors ≤ 53
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

trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide
CID 96510518
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535554
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate
CID 40790636
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
CID 119194560
(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784571
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55405938

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride (CID 119615025) is N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride is Cl.NCC(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride?
The InChIKey is XELKCLLDMZNNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O3.ClH/c16-15(17,18)10-3-4-11(13(7-10)22(24)25)20-6-5-14(23)21-12(8-19)9-1-2-9;/h3-4,7,9,12,20H,1-2,5-6,8,19H2,(H,21,23);1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride?
N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride has a molecular weight of 396.80 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride is sourced from PubChem (CID 119615025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).