4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide

C19H18F2N4O4 — CID 55502261

IUPAC4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESCNC(=O)C(NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N4O4/c1-22-19(27)17(10-2-6-13(20)14(21)8-10)24-18(26)11-3-7-15(23-12-4-5-12)16(9-11)25(28)29/h2-3,6-9,12,17,23H,4-5H2,1H3,(H,22,27)(H,24,26)
InChIKeyQHFFEEVZHBIQEH-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.66
Rot. Bonds7

About 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 55502261) has the molecular formula C19H18F2N4O4 and a molecular weight of 404.37 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID55502261
Molecular FormulaC19H18F2N4O4
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESCNC(=O)C(NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N4O4/c1-22-19(27)17(10-2-6-13(20)14(21)8-10)24-18(26)11-3-7-15(23-12-4-5-12)16(9-11)25(28)29/h2-3,6-9,12,17,23H,4-5H2,1H3,(H,22,27)(H,24,26)
InChIKeyQHFFEEVZHBIQEH-UHFFFAOYSA-N
XLogP2.66
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.66
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

4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657645
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide
CID 55348491
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55502080
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide (CID 55502261) is 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide is CNC(=O)C(NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is QHFFEEVZHBIQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O4/c1-22-19(27)17(10-2-6-13(20)14(21)8-10)24-18(26)11-3-7-15(23-12-4-5-12)16(9-11)25(28)29/h2-3,6-9,12,17,23H,4-5H2,1H3,(H,22,27)(H,24,26).
What are the key properties of 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 404.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 55502261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).