N-butyl-3-methyl-4-nitro-N-phenylbenzamide

C18H20N2O3 — CID 2987199

IUPACN-butyl-3-methyl-4-nitro-N-phenylbenzamide
SMILESCCCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-3-4-12-19(16-8-6-5-7-9-16)18(21)15-10-11-17(20(22)23)14(2)13-15/h5-11,13H,3-4,12H2,1-2H3
InChIKeyCSBALMGEBBNZJA-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.35
Rot. Bonds6

About N-butyl-3-methyl-4-nitro-N-phenylbenzamide

N-butyl-3-methyl-4-nitro-N-phenylbenzamide (PubChem CID 2987199) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-butyl-3-methyl-4-nitro-N-phenylbenzamide.

Molecular Properties

Compound NameN-butyl-3-methyl-4-nitro-N-phenylbenzamide
PubChem CID2987199
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-butyl-3-methyl-4-nitro-N-phenylbenzamide
SMILESCCCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-3-4-12-19(16-8-6-5-7-9-16)18(21)15-10-11-17(20(22)23)14(2)13-15/h5-11,13H,3-4,12H2,1-2H3
InChIKeyCSBALMGEBBNZJA-UHFFFAOYSA-N
XLogP4.35
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butyl-3-hydroxy-4-methyl-N-phenylbenzamide
CID 64585980
3-methyl-4-nitro-N-phenylbenzohydrazide
CID 54532028
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide
CID 54488219
3-bromo-N-butyl-N-phenylbenzamide
CID 17256559
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
4-[butyl-(4-methylbenzoyl)amino]benzoic acid
CID 20787968
4-bromo-N-butyl-N-phenylbenzamide
CID 3934058
N-butyl-4-chloro-3-cyano-N-phenylbenzamide
CID 75444154
4-amino-N-ethyl-3-nitro-N-phenylbenzamide
CID 60650996
N-butyl-4-hydroxy-2-methyl-N-phenylbenzamide
CID 103865726

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-4-nitro-N-phenylbenzamide?
The IUPAC name of N-butyl-3-methyl-4-nitro-N-phenylbenzamide (CID 2987199) is N-butyl-3-methyl-4-nitro-N-phenylbenzamide.
What is the SMILES notation for N-butyl-3-methyl-4-nitro-N-phenylbenzamide?
The canonical SMILES for N-butyl-3-methyl-4-nitro-N-phenylbenzamide is CCCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1.
What is the InChIKey of N-butyl-3-methyl-4-nitro-N-phenylbenzamide?
The InChIKey is CSBALMGEBBNZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-4-12-19(16-8-6-5-7-9-16)18(21)15-10-11-17(20(22)23)14(2)13-15/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of N-butyl-3-methyl-4-nitro-N-phenylbenzamide?
N-butyl-3-methyl-4-nitro-N-phenylbenzamide has a molecular weight of 312.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-4-nitro-N-phenylbenzamide is sourced from PubChem (CID 2987199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).