2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide

C17H18FN3O3 — CID 34487244

IUPAC2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1F
InChIInChI=1S/C17H18FN3O3/c1-11-4-5-12(8-15(11)18)10-19-17(22)14-9-13(21(23)24)6-7-16(14)20(2)3/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyMJGJSYCIRAQAOK-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.04
Rot. Bonds5

About 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide

2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide (PubChem CID 34487244) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
PubChem CID34487244
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1F
InChIInChI=1S/C17H18FN3O3/c1-11-4-5-12(8-15(11)18)10-19-17(22)14-9-13(21(23)24)6-7-16(14)20(2)3/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyMJGJSYCIRAQAOK-UHFFFAOYSA-N
XLogP3.04
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619
2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9317650
2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 31746360
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide
CID 100673050
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
CID 25316318
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
CID 42747594
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
2-(dimethylamino)-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 9206110
2-(dimethylamino)-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9308313
2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide
CID 68813120

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide (CID 34487244) is 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide is Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1F.
What is the InChIKey of 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide?
The InChIKey is MJGJSYCIRAQAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11-4-5-12(8-15(11)18)10-19-17(22)14-9-13(21(23)24)6-7-16(14)20(2)3/h4-9H,10H2,1-3H3,(H,19,22).
What are the key properties of 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide?
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide has a molecular weight of 331.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 34487244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).