N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide

C15H21N3O4 — CID 94797422

IUPACN-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
SMILESCCN(C[C@H]1CCOC1)C(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-3-17(9-11-6-7-22-10-11)15(19)12-4-5-13(16-2)14(8-12)18(20)21/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3/t11-/m1/s1
InChIKeyNXZZHZGMXUAIES-LLVKDONJSA-N
MW307.35 g/mol
LogP2.14
Rot. Bonds6

About N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide

N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide (PubChem CID 94797422) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
PubChem CID94797422
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC NameN-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
SMILESCCN(C[C@H]1CCOC1)C(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-3-17(9-11-6-7-22-10-11)15(19)12-4-5-13(16-2)14(8-12)18(20)21/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3/t11-/m1/s1
InChIKeyNXZZHZGMXUAIES-LLVKDONJSA-N
XLogP2.14
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.14
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

N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94799727
3-bromo-N-ethyl-4-fluoro-N-(oxolan-3-ylmethyl)benzamide
CID 103707104
N-(cyclopropylmethyl)-3-(methylamino)-4-nitro-N-propylbenzamide
CID 62682299
3-amino-4-(dimethylamino)-N-ethyl-N-(oxolan-3-ylmethyl)benzamide
CID 61114252
2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94806475
4-(dimethylsulfamoyl)-N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 94805874
3-amino-N-ethyl-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 61115387
3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 75524254
N-ethyl-7-nitro-N-[[(3R)-oxolan-3-yl]methyl]-1H-indole-2-carboxamide
CID 94836383
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
N-cyclopropyl-3-methyl-4-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 47922463

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The IUPAC name of N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide (CID 94797422) is N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The canonical SMILES for N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide is CCN(C[C@H]1CCOC1)C(=O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The InChIKey is NXZZHZGMXUAIES-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-17(9-11-6-7-22-10-11)15(19)12-4-5-13(16-2)14(8-12)18(20)21/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide has a molecular weight of 307.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide is sourced from PubChem (CID 94797422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).