3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline

C17H20N4O4 — CID 122142010

IUPAC3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline
SMILESCOc1cccc(NCc2cccnc2N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-24-15-6-2-5-14(16(15)21(22)23)19-12-13-4-3-7-18-17(13)20-8-10-25-11-9-20/h2-7,19H,8-12H2,1H3
InChIKeyFFCLWJBYLNGLAF-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.45
Rot. Bonds6

About 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline

3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline (PubChem CID 122142010) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline
PubChem CID122142010
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline
SMILESCOc1cccc(NCc2cccnc2N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-24-15-6-2-5-14(16(15)21(22)23)19-12-13-4-3-7-18-17(13)20-8-10-25-11-9-20/h2-7,19H,8-12H2,1H3
InChIKeyFFCLWJBYLNGLAF-UHFFFAOYSA-N
XLogP2.45
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline?
The IUPAC name of 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline (CID 122142010) is 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline?
The canonical SMILES for 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline is COc1cccc(NCc2cccnc2N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline?
The InChIKey is FFCLWJBYLNGLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-24-15-6-2-5-14(16(15)21(22)23)19-12-13-4-3-7-18-17(13)20-8-10-25-11-9-20/h2-7,19H,8-12H2,1H3.
What are the key properties of 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline?
3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline has a molecular weight of 344.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline is sourced from PubChem (CID 122142010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).