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

C21H25N3O5 — CID 51241771

IUPACN-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccccc1OCCN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H25N3O5/c1-16-5-3-4-6-20(16)29-14-9-22(2)21(25)18-15-17(24(26)27)7-8-19(18)23-10-12-28-13-11-23/h3-8,15H,9-14H2,1-2H3
InChIKeySJFQFNWXJVYTBD-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.89
Rot. Bonds7

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

N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 51241771) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID51241771
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccccc1OCCN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H25N3O5/c1-16-5-3-4-6-20(16)29-14-9-22(2)21(25)18-15-17(24(26)27)7-8-19(18)23-10-12-28-13-11-23/h3-8,15H,9-14H2,1-2H3
InChIKeySJFQFNWXJVYTBD-UHFFFAOYSA-N
XLogP2.89
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
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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Related Compounds

N-[(2-fluorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 30253381
2-(2-fluorophenoxy)ethyl 2-morpholin-4-yl-5-nitrobenzoate
CID 9118295
N-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 9277496
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 24686723
N-methyl-N-[2-(2-methylphenoxy)ethyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 18142801
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
N-(furan-2-ylmethyl)-N-(4-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31963935
2-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220821
N-(furan-2-ylmethyl)-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31365525

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 51241771) is N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide is Cc1ccccc1OCCN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is SJFQFNWXJVYTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-16-5-3-4-6-20(16)29-14-9-22(2)21(25)18-15-17(24(26)27)7-8-19(18)23-10-12-28-13-11-23/h3-8,15H,9-14H2,1-2H3.
What are the key properties of N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 399.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 51241771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).