3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide

C19H21F2N3O4 — CID 47550721

IUPAC3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN(C)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C19H21F2N3O4/c1-13-6-7-15(24(26)27)11-17(13)22-18(25)8-9-23(2)12-14-4-3-5-16(10-14)28-19(20)21/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,22,25)
InChIKeyPGKNSLHTFJUWLG-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.97
Rot. Bonds9

About 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide

3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 47550721) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID47550721
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN(C)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C19H21F2N3O4/c1-13-6-7-15(24(26)27)11-17(13)22-18(25)8-9-23(2)12-14-4-3-5-16(10-14)28-19(20)21/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,22,25)
InChIKeyPGKNSLHTFJUWLG-UHFFFAOYSA-N
XLogP3.97
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

3-[(3-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 33478730
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 55627992
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 75405381
N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 112841430
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
N-(2-methyl-5-nitrophenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19176000
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 31380171
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
CID 47551172
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8712213

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide (CID 47550721) is 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN(C)Cc1cccc(OC(F)F)c1.
What is the InChIKey of 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is PGKNSLHTFJUWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-13-6-7-15(24(26)27)11-17(13)22-18(25)8-9-23(2)12-14-4-3-5-16(10-14)28-19(20)21/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,22,25).
What are the key properties of 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide?
3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 393.39 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 47550721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).