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

C18H19N3O4 — CID 18277729

IUPACN-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O4/c1-12(2)17(22)20-15-8-6-13(7-9-15)11-19-18(23)14-4-3-5-16(10-14)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyMVCLIXPZCRZWGP-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.12
Rot. Bonds6

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

N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide (PubChem CID 18277729) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
PubChem CID18277729
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O4/c1-12(2)17(22)20-15-8-6-13(7-9-15)11-19-18(23)14-4-3-5-16(10-14)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyMVCLIXPZCRZWGP-UHFFFAOYSA-N
XLogP3.12
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.12
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

3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 18204122
3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide
CID 18274650
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
4-(2-methylpropanoylamino)-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4925093
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide (CID 18277729) is N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide is CC(C)C(=O)Nc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is MVCLIXPZCRZWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12(2)17(22)20-15-8-6-13(7-9-15)11-19-18(23)14-4-3-5-16(10-14)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide?
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 18277729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).