2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide

C12H17N3O4 — CID 29198574

IUPAC2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCOCCNC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C12H17N3O4/c1-14(2)11-5-4-9(15(17)18)8-10(11)12(16)13-6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H,13,16)
InChIKeyWHALNVRWLWBHKK-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.04
Rot. Bonds6

About 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide

2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide (PubChem CID 29198574) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
PubChem CID29198574
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCOCCNC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C12H17N3O4/c1-14(2)11-5-4-9(15(17)18)8-10(11)12(16)13-6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H,13,16)
InChIKeyWHALNVRWLWBHKK-UHFFFAOYSA-N
XLogP1.04
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

2-(dimethylamino)-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9308313
2-(dimethylamino)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-nitrobenzamide
CID 55878556
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
2-(dimethylamino)-N-(3-methoxypropyl)-5-[(4-nitrobenzoyl)amino]benzamide
CID 3938181
2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 31746360
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide
CID 47074533
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 42747549
2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9317650

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide?
The IUPAC name of 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide (CID 29198574) is 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide?
The canonical SMILES for 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide is COCCNC(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide?
The InChIKey is WHALNVRWLWBHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(2)11-5-4-9(15(17)18)8-10(11)12(16)13-6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H,13,16).
What are the key properties of 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide?
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 29198574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).