5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide

C16H21N5O6 — CID 11463094

IUPAC5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide
SMILESCN(CCN1CCOCC1)C(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O6/c1-17(2-3-18-6-8-27-9-7-18)16(22)12-10-14(19-4-5-19)15(21(25)26)11-13(12)20(23)24/h10-11H,2-9H2,1H3
InChIKeySNXLRYLQLHUCQN-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.73
Rot. Bonds7

About 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide

5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide (PubChem CID 11463094) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound Name5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide
PubChem CID11463094
Molecular FormulaC16H21N5O6
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide
SMILESCN(CCN1CCOCC1)C(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O6/c1-17(2-3-18-6-8-27-9-7-18)16(22)12-10-14(19-4-5-19)15(21(25)26)11-13(12)20(23)24/h10-11H,2-9H2,1H3
InChIKeySNXLRYLQLHUCQN-UHFFFAOYSA-N
XLogP0.73
TPSA122.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
3-iodo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 163865741
3-bromo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 110753209
2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide
CID 60622382
N,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 22954090
4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207696
2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207742
4-[2-(2-fluoro-5-nitro-4-piperidin-1-ylphenyl)ethyl]morpholine
CID 137370781
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235

Frequently Asked Questions

What is the IUPAC name of 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide?
The IUPAC name of 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide (CID 11463094) is 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide.
What is the SMILES notation for 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide?
The canonical SMILES for 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide is CN(CCN1CCOCC1)C(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide?
The InChIKey is SNXLRYLQLHUCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O6/c1-17(2-3-18-6-8-27-9-7-18)16(22)12-10-14(19-4-5-19)15(21(25)26)11-13(12)20(23)24/h10-11H,2-9H2,1H3.
What are the key properties of 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide?
5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide has a molecular weight of 379.37 g/mol, XLogP of 0.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 11463094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).