N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide

C20H19F3N6O4 — CID 46554418

IUPACN'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide
SMILESCCn1c(NNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C20H19F3N6O4/c1-2-28-18(31)13-5-3-4-6-14(13)25-19(28)27-26-17(30)9-10-24-15-8-7-12(20(21,22)23)11-16(15)29(32)33/h3-8,11,24H,2,9-10H2,1H3,(H,25,27)(H,26,30)
InChIKeyNSBJDNVISIVSAQ-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.29
Rot. Bonds8

About N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide

N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide (PubChem CID 46554418) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide.

Molecular Properties

Compound NameN'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide
PubChem CID46554418
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC NameN'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide
SMILESCCn1c(NNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C20H19F3N6O4/c1-2-28-18(31)13-5-3-4-6-14(13)25-19(28)27-26-17(30)9-10-24-15-8-7-12(20(21,22)23)11-16(15)29(32)33/h3-8,11,24H,2,9-10H2,1H3,(H,25,27)(H,26,30)
InChIKeyNSBJDNVISIVSAQ-UHFFFAOYSA-N
XLogP3.29
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46412452
2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 46523689
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
2-cyclopentyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide
CID 18139328
N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 55555287
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
1-ethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 41263056
3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 46476014
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide?
The IUPAC name of N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide (CID 46554418) is N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide.
What is the SMILES notation for N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide?
The canonical SMILES for N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide is CCn1c(NNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2ccccc2c1=O.
What is the InChIKey of N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide?
The InChIKey is NSBJDNVISIVSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c1-2-28-18(31)13-5-3-4-6-14(13)25-19(28)27-26-17(30)9-10-24-15-8-7-12(20(21,22)23)11-16(15)29(32)33/h3-8,11,24H,2,9-10H2,1H3,(H,25,27)(H,26,30).
What are the key properties of N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide?
N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide has a molecular weight of 464.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide is sourced from PubChem (CID 46554418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).