3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide

C19H21N3O4 — CID 18274650

IUPAC3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2ccc(NC(=O)C(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c1-12(2)18(23)21-16-7-4-14(5-8-16)11-20-19(24)15-6-9-17(22(25)26)13(3)10-15/h4-10,12H,11H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyTVNKMTAAVYZZCD-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.43
Rot. Bonds6

About 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide

3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide (PubChem CID 18274650) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide
PubChem CID18274650
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2ccc(NC(=O)C(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c1-12(2)18(23)21-16-7-4-14(5-8-16)11-20-19(24)15-6-9-17(22(25)26)13(3)10-15/h4-10,12H,11H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyTVNKMTAAVYZZCD-UHFFFAOYSA-N
XLogP3.43
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 18204122
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-methylsulfinylbenzamide
CID 51334218
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
3-methyl-4-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588443

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide (CID 18274650) is 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide is Cc1cc(C(=O)NCc2ccc(NC(=O)C(C)C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide?
The InChIKey is TVNKMTAAVYZZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12(2)18(23)21-16-7-4-14(5-8-16)11-20-19(24)15-6-9-17(22(25)26)13(3)10-15/h4-10,12H,11H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide?
3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide has a molecular weight of 355.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 18274650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).