[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C20H27N3O6 — CID 16959065

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCCCC1
InChIInChI=1S/C20H27N3O6/c1-21(15-5-3-2-4-6-15)19(24)14-29-20(25)17-13-16(23(26)27)7-8-18(17)22-9-11-28-12-10-22/h7-8,13,15H,2-6,9-12,14H2,1H3
InChIKeyVBTIYVGWJHFSBH-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.38
Rot. Bonds6

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16959065) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16959065
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCCCC1
InChIInChI=1S/C20H27N3O6/c1-21(15-5-3-2-4-6-15)19(24)14-29-20(25)17-13-16(23(26)27)7-8-18(17)22-9-11-28-12-10-22/h7-8,13,15H,2-6,9-12,14H2,1H3
InChIKeyVBTIYVGWJHFSBH-UHFFFAOYSA-N
XLogP2.38
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 46607103
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959005
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543719
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24526568
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46810953

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16959065) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is VBTIYVGWJHFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-21(15-5-3-2-4-6-15)19(24)14-29-20(25)17-13-16(23(26)27)7-8-18(17)22-9-11-28-12-10-22/h7-8,13,15H,2-6,9-12,14H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16959065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).