N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide

C20H23N3O5 — CID 141753595

IUPACN-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(C1=CC=C(C=C1)OC)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3
InChIInChI=1S/C20H23N3O5/c1-14(15-3-6-17(27-2)7-4-15)21-20(24)18-13-16(23(25)26)5-8-19(18)22-9-11-28-12-10-22/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)
InChIKeyYDFDIMFRDPUZKB-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.60
Rot. Bonds5

About N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 141753595) has the molecular formula C20H23N3O5 and a molecular weight of 385.40 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID141753595
Molecular FormulaC20H23N3O5
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(C1=CC=C(C=C1)OC)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3
InChIInChI=1S/C20H23N3O5/c1-14(15-3-6-17(27-2)7-4-15)21-20(24)18-13-16(23(25)26)5-8-19(18)22-9-11-28-12-10-22/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)
InChIKeyYDFDIMFRDPUZKB-UHFFFAOYSA-N
XLogP2.60
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity526

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.60
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': '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-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 141753595) is N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide is CC(C1=CC=C(C=C1)OC)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is YDFDIMFRDPUZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-14(15-3-6-17(27-2)7-4-15)21-20(24)18-13-16(23(25)26)5-8-19(18)22-9-11-28-12-10-22/h3-8,13-14H,9-12H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 385.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 141753595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).