N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide

C20H24N4O4 — CID 9304280

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCN(C)c1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C20H24N4O4/c1-22(2)16-5-3-15(4-6-16)14-21-20(25)18-13-17(24(26)27)7-8-19(18)23-9-11-28-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyJWUBVSDTYNEGEU-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.43
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 9304280) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID9304280
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCN(C)c1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C20H24N4O4/c1-22(2)16-5-3-15(4-6-16)14-21-20(25)18-13-17(24(26)27)7-8-19(18)23-9-11-28-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyJWUBVSDTYNEGEU-UHFFFAOYSA-N
XLogP2.43
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 9304280) is N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide is CN(C)c1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is JWUBVSDTYNEGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-22(2)16-5-3-15(4-6-16)14-21-20(25)18-13-17(24(26)27)7-8-19(18)23-9-11-28-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 384.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 9304280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).