N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide

C14H19N3O3 — CID 106191298

IUPACN-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
SMILESCCNC(=O)c1ccc(NCC=C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-4-15-14(18)11-5-6-12(13(9-11)17(19)20)16-8-7-10(2)3/h5-7,9,16H,4,8H2,1-3H3,(H,15,18)
InChIKeyQSWPQZIVHMRKKM-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.72
Rot. Bonds6

About N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide

N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide (PubChem CID 106191298) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
PubChem CID106191298
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
SMILESCCNC(=O)c1ccc(NCC=C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-4-15-14(18)11-5-6-12(13(9-11)17(19)20)16-8-7-10(2)3/h5-7,9,16H,4,8H2,1-3H3,(H,15,18)
InChIKeyQSWPQZIVHMRKKM-UHFFFAOYSA-N
XLogP2.72
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
CID 114617541
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
3-amino-N-ethyl-4-(3-methylbut-2-enylamino)benzamide
CID 114155053
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
CID 82993126
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide
CID 82991748

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide?
The IUPAC name of N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide (CID 106191298) is N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide.
What is the SMILES notation for N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide?
The canonical SMILES for N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide is CCNC(=O)c1ccc(NCC=C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide?
The InChIKey is QSWPQZIVHMRKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-15-14(18)11-5-6-12(13(9-11)17(19)20)16-8-7-10(2)3/h5-7,9,16H,4,8H2,1-3H3,(H,15,18).
What are the key properties of N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide?
N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide has a molecular weight of 277.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide is sourced from PubChem (CID 106191298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).