N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide

C14H18N4O3 — CID 62180143

IUPACN-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N(C)CC(C)C#N)c1
InChIInChI=1S/C14H18N4O3/c1-4-16-11-5-6-13(18(20)21)12(7-11)14(19)17(3)9-10(2)8-15/h5-7,10,16H,4,9H2,1-3H3
InChIKeyHADVONSVPLKRFA-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.26
Rot. Bonds6

About N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide

N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide (PubChem CID 62180143) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
PubChem CID62180143
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N(C)CC(C)C#N)c1
InChIInChI=1S/C14H18N4O3/c1-4-16-11-5-6-13(18(20)21)12(7-11)14(19)17(3)9-10(2)8-15/h5-7,10,16H,4,9H2,1-3H3
InChIKeyHADVONSVPLKRFA-UHFFFAOYSA-N
XLogP2.26
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(ethylamino)-N-methyl-2-nitro-N-propan-2-ylbenzamide
CID 62167053
5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
CID 115987287
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62180327
5-(ethylamino)-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 63863167
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzamide
CID 55042834
N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121890
N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
CID 62169452
N-ethyl-5-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62179542
N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
CID 62171493
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzamide
CID 62169978
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide?
The IUPAC name of N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide (CID 62180143) is N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide is CCNc1ccc([N+](=O)[O-])c(C(=O)N(C)CC(C)C#N)c1.
What is the InChIKey of N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide?
The InChIKey is HADVONSVPLKRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-16-11-5-6-13(18(20)21)12(7-11)14(19)17(3)9-10(2)8-15/h5-7,10,16H,4,9H2,1-3H3.
What are the key properties of N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide?
N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide has a molecular weight of 290.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 62180143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).