N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide

C16H23N3O4 — CID 42887586

IUPACN-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide
SMILESCC(C)CN1CCOC(CNC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H23N3O4/c1-12(2)10-18-6-7-23-15(11-18)9-17-16(20)13-4-3-5-14(8-13)19(21)22/h3-5,8,12,15H,6-7,9-11H2,1-2H3,(H,17,20)
InChIKeyVAHAKCYBGVAFLK-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.68
Rot. Bonds6

About N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide

N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide (PubChem CID 42887586) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide
PubChem CID42887586
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide
SMILESCC(C)CN1CCOC(CNC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H23N3O4/c1-12(2)10-18-6-7-23-15(11-18)9-17-16(20)13-4-3-5-14(8-13)19(21)22/h3-5,8,12,15H,6-7,9-11H2,1-2H3,(H,17,20)
InChIKeyVAHAKCYBGVAFLK-UHFFFAOYSA-N
XLogP1.68
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.68
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

3-cyano-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]benzamide
CID 35361039
2,6-difluoro-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]benzamide
CID 39485652
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
2-chloro-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]pyridine-4-carboxamide
CID 35365780
N-ethyl-3-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111369155
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 24642334
4-acetamido-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]benzamide
CID 17479762
4-(diethylsulfamoyl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]benzamide
CID 8511153
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]benzamide
CID 43017063
N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111369205
N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiophene-2-carboxamide
CID 35362501
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 55402937

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide (CID 42887586) is N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide is CC(C)CN1CCOC(CNC(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide?
The InChIKey is VAHAKCYBGVAFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12(2)10-18-6-7-23-15(11-18)9-17-16(20)13-4-3-5-14(8-13)19(21)22/h3-5,8,12,15H,6-7,9-11H2,1-2H3,(H,17,20).
What are the key properties of N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide?
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide has a molecular weight of 321.38 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 42887586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).