N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide

C18H18IN3O4 — CID 3299574

IUPACN-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1I
InChIInChI=1S/C18H18IN3O4/c1-12-2-4-14(11-15(12)19)20-18(23)13-3-5-16(17(10-13)22(24)25)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23)
InChIKeyPONHYFYMDILLJZ-UHFFFAOYSA-N
MW467.26 g/mol
LogP3.60
Rot. Bonds4

About N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide

N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 3299574) has the molecular formula C18H18IN3O4 and a molecular weight of 467.26 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID3299574
Molecular FormulaC18H18IN3O4
Molecular Weight467.26 g/mol
Exact Mass467.03
IUPAC NameN-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1I
InChIInChI=1S/C18H18IN3O4/c1-12-2-4-14(11-15(12)19)20-18(23)13-3-5-16(17(10-13)22(24)25)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23)
InChIKeyPONHYFYMDILLJZ-UHFFFAOYSA-N
XLogP3.60
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
CID 17127057

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (CID 3299574) is N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is PONHYFYMDILLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O4/c1-12-2-4-14(11-15(12)19)20-18(23)13-3-5-16(17(10-13)22(24)25)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23).
What are the key properties of N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 467.26 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 3299574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).