N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide

C20H23N3O5 — CID 9489245

IUPACN-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide
SMILESCc1cccc(OCCNC(=O)c2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-15-3-2-4-17(13-15)28-10-7-21-20(24)18-14-16(5-6-19(18)23(25)26)22-8-11-27-12-9-22/h2-6,13-14H,7-12H2,1H3,(H,21,24)
InChIKeyDHZMNVYHTNITRQ-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.55
Rot. Bonds7

About N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide

N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide (PubChem CID 9489245) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide
PubChem CID9489245
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide
SMILESCc1cccc(OCCNC(=O)c2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-15-3-2-4-17(13-15)28-10-7-21-20(24)18-14-16(5-6-19(18)23(25)26)22-8-11-27-12-9-22/h2-6,13-14H,7-12H2,1H3,(H,21,24)
InChIKeyDHZMNVYHTNITRQ-UHFFFAOYSA-N
XLogP2.55
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(3-methoxyphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline
CID 3108299
3-morpholin-4-yl-N-(2-phenoxyethyl)benzamide
CID 117088247
N-[2-(4-methylphenoxy)ethyl]-4-morpholin-4-ylbenzamide
CID 70704015
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide
CID 118893174
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
2,3-dihydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 114344196
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 40751132
2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid
CID 2383716
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939
2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
CID 43067029

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide (CID 9489245) is N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide is Cc1cccc(OCCNC(=O)c2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide?
The InChIKey is DHZMNVYHTNITRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-15-3-2-4-17(13-15)28-10-7-21-20(24)18-14-16(5-6-19(18)23(25)26)22-8-11-27-12-9-22/h2-6,13-14H,7-12H2,1H3,(H,21,24).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide?
N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide has a molecular weight of 385.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide is sourced from PubChem (CID 9489245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).