N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide

C13H19N3O3 — CID 82993350

IUPACN-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
SMILESCCNC(=O)c1ccc(NCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-4-14-13(17)10-5-6-11(15-8-9(2)3)12(7-10)16(18)19/h5-7,9,15H,4,8H2,1-3H3,(H,14,17)
InChIKeyFIGWVLDKCMVMCJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.41
Rot. Bonds6

About N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide

N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide (PubChem CID 82993350) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
PubChem CID82993350
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
SMILESCCNC(=O)c1ccc(NCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-4-14-13(17)10-5-6-11(15-8-9(2)3)12(7-10)16(18)19/h5-7,9,15H,4,8H2,1-3H3,(H,14,17)
InChIKeyFIGWVLDKCMVMCJ-UHFFFAOYSA-N
XLogP2.41
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.41
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

4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
CID 114617541
N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
CID 106191298
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
4-(1-cyclopropylethylamino)-N-ethyl-3-nitrobenzamide
CID 82990994
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
CID 82993126
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide?
The IUPAC name of N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide (CID 82993350) is N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide?
The canonical SMILES for N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide is CCNC(=O)c1ccc(NCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide?
The InChIKey is FIGWVLDKCMVMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-14-13(17)10-5-6-11(15-8-9(2)3)12(7-10)16(18)19/h5-7,9,15H,4,8H2,1-3H3,(H,14,17).
What are the key properties of N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide?
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide is sourced from PubChem (CID 82993350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).