morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone

C17H18N4O4 — CID 47078580

IUPACmorpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone
SMILESO=C(c1cccc(CNc2ncccc2[N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C17H18N4O4/c22-17(20-7-9-25-10-8-20)14-4-1-3-13(11-14)12-19-16-15(21(23)24)5-2-6-18-16/h1-6,11H,7-10,12H2,(H,18,19)
InChIKeyYQXRJOUPPMZDKG-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.07
Rot. Bonds5

About morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone

morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone (PubChem CID 47078580) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone
PubChem CID47078580
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namemorpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone
SMILESO=C(c1cccc(CNc2ncccc2[N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C17H18N4O4/c22-17(20-7-9-25-10-8-20)14-4-1-3-13(11-14)12-19-16-15(21(23)24)5-2-6-18-16/h1-6,11H,7-10,12H2,(H,18,19)
InChIKeyYQXRJOUPPMZDKG-UHFFFAOYSA-N
XLogP2.07
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
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

1-morpholin-4-yl-3-[(3-nitro-2-pyridinyl)amino]propan-1-one
CID 115577529
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 47982157
3-[[3-(morpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122029654
(2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 94825831
[5-chloro-6-[(2-nitrophenyl)methylamino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133273334
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
CID 133279684
[2-[4-(morpholine-4-carbonyl)-2-pyridinyl]-4-pyridinyl]-morpholin-4-ylmethanone
CID 171623322
ethane;N-[[3-(morpholine-4-carbonyl)phenyl]methyl]propanamide
CID 145404555
N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
CID 32884362
ethane;(3-ethylphenyl)-morpholin-4-ylmethanone
CID 143725238
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 62350491

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone?
The IUPAC name of morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone (CID 47078580) is morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone?
The canonical SMILES for morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone is O=C(c1cccc(CNc2ncccc2[N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone?
The InChIKey is YQXRJOUPPMZDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-17(20-7-9-25-10-8-20)14-4-1-3-13(11-14)12-19-16-15(21(23)24)5-2-6-18-16/h1-6,11H,7-10,12H2,(H,18,19).
What are the key properties of morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone?
morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone has a molecular weight of 342.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone is sourced from PubChem (CID 47078580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).