2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide

C13H17N3O5 — CID 62832710

IUPAC2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
SMILESCCNC(C)(C)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H17N3O5/c1-4-14-13(2,3)12(17)15-8-5-10-11(21-7-20-10)6-9(8)16(18)19/h5-6,14H,4,7H2,1-3H3,(H,15,17)
InChIKeyYWZKDBFLSOIMEV-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.65
Rot. Bonds5

About 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide

2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide (PubChem CID 62832710) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
PubChem CID62832710
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
SMILESCCNC(C)(C)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H17N3O5/c1-4-14-13(2,3)12(17)15-8-5-10-11(21-7-20-10)6-9(8)16(18)19/h5-6,14H,4,7H2,1-3H3,(H,15,17)
InChIKeyYWZKDBFLSOIMEV-UHFFFAOYSA-N
XLogP1.65
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 65225135
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
CID 65337759
5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
CID 43697753
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
CID 82850116
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
N-(3-chloro-4-nitrophenyl)-2-(ethylamino)-2-methylpropanamide
CID 82865144
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide (CID 62832710) is 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide is CCNC(C)(C)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide?
The InChIKey is YWZKDBFLSOIMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-4-14-13(2,3)12(17)15-8-5-10-11(21-7-20-10)6-9(8)16(18)19/h5-6,14H,4,7H2,1-3H3,(H,15,17).
What are the key properties of 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide?
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide has a molecular weight of 295.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 62832710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).