N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C16H23F3N4O3 — CID 119654510

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCN(CC(C)(C)CN)C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23F3N4O3/c1-15(2,9-20)10-22(3)14(24)6-7-21-12-5-4-11(16(17,18)19)8-13(12)23(25)26/h4-5,8,21H,6-7,9-10,20H2,1-3H3
InChIKeyMHTXZPGONSCXLD-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.86
Rot. Bonds8

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 119654510) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID119654510
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCN(CC(C)(C)CN)C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23F3N4O3/c1-15(2,9-20)10-22(3)14(24)6-7-21-12-5-4-11(16(17,18)19)8-13(12)23(25)26/h4-5,8,21H,6-7,9-10,20H2,1-3H3
InChIKeyMHTXZPGONSCXLD-UHFFFAOYSA-N
XLogP2.86
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.86
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-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride
CID 119656680
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46477655
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
2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
CID 119194560
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 25409026
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 56566243
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-nitroanilino)acetamide
CID 119655425
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 119654510) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is CN(CC(C)(C)CN)C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is MHTXZPGONSCXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O3/c1-15(2,9-20)10-22(3)14(24)6-7-21-12-5-4-11(16(17,18)19)8-13(12)23(25)26/h4-5,8,21H,6-7,9-10,20H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 376.38 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 119654510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).