(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

C20H22N2O5 — CID 9105468

IUPAC(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESCc1ccc(C)c(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C20H22N2O5/c1-14-3-4-15(2)16(11-14)13-27-20(23)18-12-17(22(24)25)5-6-19(18)21-7-9-26-10-8-21/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyMQYLVAHXZYMMME-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.41
Rot. Bonds5

About (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 9105468) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID9105468
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESCc1ccc(C)c(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C20H22N2O5/c1-14-3-4-15(2)16(11-14)13-27-20(23)18-12-17(22(24)25)5-6-19(18)21-7-9-26-10-8-21/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyMQYLVAHXZYMMME-UHFFFAOYSA-N
XLogP3.41
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.41
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

2-Morpholin-4-yl-5-nitro-benzoic acid 4-methylsulfanyl-benzyl ester
CID 7404291
Methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1482212
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
Methyl 2-(4-benzylpiperazin-1-yl)-5-nitrobenzoate
CID 2764311
1-(4-Nitrophenyl)piperidin-4-yl benzoate
CID 3761034
Methyl 3-{[4-(2,3-dimethylphenyl)piperazinyl]carbonyl}-5-nitrobenzoate
CID 1344657
Methyl 2-{[4-(4-fluorophenyl)piperazino]methyl}-3-nitrobenzenecarboxylate
CID 1482209
Methyl 2-{[4-(2,6-dimethylphenyl)piperazino]methyl}-3-nitrobenzenecarboxylate
CID 1482211
(3,4-Dimethylphenyl)[2-(4-morpholinyl)-5-nitrophenyl]methanone
CID 2898787
(2,4-Dimethylphenyl)[2-(4-morpholinyl)-5-nitrophenyl]methanone
CID 2900050
1-(4-Nitrophenyl)-4-piperidinyl 4-methylbenzenecarboxylate
CID 3599033
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3960556

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (CID 9105468) is (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is Cc1ccc(C)c(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is MQYLVAHXZYMMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14-3-4-15(2)16(11-14)13-27-20(23)18-12-17(22(24)25)5-6-19(18)21-7-9-26-10-8-21/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 9105468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).