N-ethyl-4-nitro-N-pentan-3-ylbenzamide

C14H20N2O3 — CID 54020030

IUPACN-ethyl-4-nitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O3/c1-4-12(5-2)15(6-3)14(17)11-7-9-13(10-8-11)16(18)19/h7-10,12H,4-6H2,1-3H3
InChIKeyKYGZHECSQSGACM-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.25
Rot. Bonds6

About N-ethyl-4-nitro-N-pentan-3-ylbenzamide

N-ethyl-4-nitro-N-pentan-3-ylbenzamide (PubChem CID 54020030) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-ethyl-4-nitro-N-pentan-3-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-nitro-N-pentan-3-ylbenzamide
PubChem CID54020030
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-ethyl-4-nitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O3/c1-4-12(5-2)15(6-3)14(17)11-7-9-13(10-8-11)16(18)19/h7-10,12H,4-6H2,1-3H3
InChIKeyKYGZHECSQSGACM-UHFFFAOYSA-N
XLogP3.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.25
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,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
3-[2-methylpropyl(pentan-3-yl)carbamoyl]-5-nitrobenzoic acid
CID 119187103
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 142401985
N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide
CID 25108050

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-N-pentan-3-ylbenzamide?
The IUPAC name of N-ethyl-4-nitro-N-pentan-3-ylbenzamide (CID 54020030) is N-ethyl-4-nitro-N-pentan-3-ylbenzamide.
What is the SMILES notation for N-ethyl-4-nitro-N-pentan-3-ylbenzamide?
The canonical SMILES for N-ethyl-4-nitro-N-pentan-3-ylbenzamide is CCC(CC)N(CC)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-4-nitro-N-pentan-3-ylbenzamide?
The InChIKey is KYGZHECSQSGACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-12(5-2)15(6-3)14(17)11-7-9-13(10-8-11)16(18)19/h7-10,12H,4-6H2,1-3H3.
What are the key properties of N-ethyl-4-nitro-N-pentan-3-ylbenzamide?
N-ethyl-4-nitro-N-pentan-3-ylbenzamide has a molecular weight of 264.32 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-N-pentan-3-ylbenzamide is sourced from PubChem (CID 54020030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).