4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide

C15H19F2N3O6 — CID 24666454

IUPAC4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCNC(=O)C(C)C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C15H19F2N3O6/c1-8(2)13(21)18-4-5-19-14(22)9-6-11(25-3)12(26-15(16)17)7-10(9)20(23)24/h6-8,15H,4-5H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyYGQWOEVPOHCOHN-UHFFFAOYSA-N
MW375.33 g/mol
LogP1.71
Rot. Bonds9

About 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide

4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide (PubChem CID 24666454) has the molecular formula C15H19F2N3O6 and a molecular weight of 375.33 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
PubChem CID24666454
Molecular FormulaC15H19F2N3O6
Molecular Weight375.33 g/mol
Exact Mass375.12
IUPAC Name4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCNC(=O)C(C)C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C15H19F2N3O6/c1-8(2)13(21)18-4-5-19-14(22)9-6-11(25-3)12(26-15(16)17)7-10(9)20(23)24/h6-8,15H,4-5H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyYGQWOEVPOHCOHN-UHFFFAOYSA-N
XLogP1.71
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709
N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 119037234
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
CID 36777770
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide
CID 8528872

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide?
The IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide (CID 24666454) is 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide?
The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide is COc1cc(C(=O)NCCNC(=O)C(C)C)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide?
The InChIKey is YGQWOEVPOHCOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O6/c1-8(2)13(21)18-4-5-19-14(22)9-6-11(25-3)12(26-15(16)17)7-10(9)20(23)24/h6-8,15H,4-5H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide?
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide has a molecular weight of 375.33 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 24666454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).