4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide

C13H18N4O4 — CID 83099097

IUPAC4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCOCC1C(N)=O
InChIInChI=1S/C13H18N4O4/c1-15-11-3-2-10(17(19)20)6-9(11)7-16-4-5-21-8-12(16)13(14)18/h2-3,6,12,15H,4-5,7-8H2,1H3,(H2,14,18)
InChIKeyVAIMZQXYSYCVGP-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.32
Rot. Bonds5

About 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide

4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide (PubChem CID 83099097) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
PubChem CID83099097
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCOCC1C(N)=O
InChIInChI=1S/C13H18N4O4/c1-15-11-3-2-10(17(19)20)6-9(11)7-16-4-5-21-8-12(16)13(14)18/h2-3,6,12,15H,4-5,7-8H2,1H3,(H2,14,18)
InChIKeyVAIMZQXYSYCVGP-UHFFFAOYSA-N
XLogP0.32
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.32
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

4-[(2-amino-5-nitrophenyl)methyl]morpholine-3-carboxamide
CID 83095659
methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate
CID 104775034
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid
CID 83098123
4-[(2-cyanophenyl)methyl]morpholine-3-carboxamide
CID 83092917
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193
3-[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479563
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
(3-ethylmorpholin-4-yl)-[2-(methylamino)-5-nitrophenyl]methanone
CID 62169101
N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline
CID 114596595
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide?
The IUPAC name of 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide (CID 83099097) is 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide.
What is the SMILES notation for 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide?
The canonical SMILES for 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide is CNc1ccc([N+](=O)[O-])cc1CN1CCOCC1C(N)=O.
What is the InChIKey of 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide?
The InChIKey is VAIMZQXYSYCVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-15-11-3-2-10(17(19)20)6-9(11)7-16-4-5-21-8-12(16)13(14)18/h2-3,6,12,15H,4-5,7-8H2,1H3,(H2,14,18).
What are the key properties of 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide?
4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide has a molecular weight of 294.31 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide is sourced from PubChem (CID 83099097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).