N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide

C18H19N3O4 — CID 8964575

IUPACN,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H19N3O4/c1-12-10-15(8-9-16(12)21(24)25)18(23)20(3)11-13-4-6-14(7-5-13)17(22)19-2/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyDKUCOLXGNHXVRV-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.54
Rot. Bonds5

About N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide

N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide (PubChem CID 8964575) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
PubChem CID8964575
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H19N3O4/c1-12-10-15(8-9-16(12)21(24)25)18(23)20(3)11-13-4-6-14(7-5-13)17(22)19-2/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyDKUCOLXGNHXVRV-UHFFFAOYSA-N
XLogP2.54
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
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-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26722166
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 8965565
N-[(6-methoxynaphthalen-2-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 9482656
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]naphthalene-2-carboxamide
CID 8964487
N,4-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-3-pyrrol-1-ylbenzamide
CID 24596146
N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512232
4-[[[4-[ethyl(methyl)amino]benzoyl]-methylamino]methyl]-N-methylbenzamide
CID 51094891
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 8964734

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide?
The IUPAC name of N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide (CID 8964575) is N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide is CNC(=O)c1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide?
The InChIKey is DKUCOLXGNHXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12-10-15(8-9-16(12)21(24)25)18(23)20(3)11-13-4-6-14(7-5-13)17(22)19-2/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide?
N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 8964575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).