N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide

C19H21N3O4 — CID 46404872

IUPACN-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C19H21N3O4/c1-21(14-15-7-5-10-17(13-15)22(25)26)18(23)11-6-12-20-19(24)16-8-3-2-4-9-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,24)
InChIKeyNUSARXYHLJZQLA-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.76
Rot. Bonds8

About N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide

N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide (PubChem CID 46404872) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide
PubChem CID46404872
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C19H21N3O4/c1-21(14-15-7-5-10-17(13-15)22(25)26)18(23)11-6-12-20-19(24)16-8-3-2-4-9-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,24)
InChIKeyNUSARXYHLJZQLA-UHFFFAOYSA-N
XLogP2.76
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
N-[4-[(4-tert-butylphenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 39757925
N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51181138
N-[4-[benzyl(methyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27665840
N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]benzamide
CID 39758747
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-oxobutyl]benzamide
CID 39758265
4-chloro-N-[4-[methyl(naphthalen-2-ylmethyl)amino]-4-oxobutyl]benzamide
CID 27848251
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-benzyl-3-nitro(11C)benzamide
CID 71606846

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide (CID 46404872) is N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide is CN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCCNC(=O)c1ccccc1.
What is the InChIKey of N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide?
The InChIKey is NUSARXYHLJZQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-21(14-15-7-5-10-17(13-15)22(25)26)18(23)11-6-12-20-19(24)16-8-3-2-4-9-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,24).
What are the key properties of N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide?
N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide has a molecular weight of 355.39 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 46404872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).