[2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C19H25N3O6 — CID 7404267

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCCCC1
InChIInChI=1S/C19H25N3O6/c23-18(20-14-4-2-1-3-5-14)13-28-19(24)16-12-15(22(25)26)6-7-17(16)21-8-10-27-11-9-21/h6-7,12,14H,1-5,8-11,13H2,(H,20,23)
InChIKeyUCSSHHKPCOPOFB-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.04
Rot. Bonds6

About [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7404267) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7404267
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCCCC1
InChIInChI=1S/C19H25N3O6/c23-18(20-14-4-2-1-3-5-14)13-28-19(24)16-12-15(22(25)26)6-7-17(16)21-8-10-27-11-9-21/h6-7,12,14H,1-5,8-11,13H2,(H,20,23)
InChIKeyUCSSHHKPCOPOFB-UHFFFAOYSA-N
XLogP2.04
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
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-(Methylamino)-2-oxoethyl] 2-anilinobenzoate
CID 2420011
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 3288515
[2-Oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-nitrobenzoate
CID 16278295
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 16301878
Methyl 2-(4-benzylpiperazin-1-yl)-5-nitrobenzoate
CID 2764311
(2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate
CID 938810
Methyl 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 667122
Ethyl 2-[(3-nitrobenzoyl)amino]benzoate
CID 711484
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
2-(Benzylamino)-2-oxoethyl 2-(phenylamino)benzoate
CID 2389541
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2436784

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 7404267) is [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is UCSSHHKPCOPOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c23-18(20-14-4-2-1-3-5-14)13-28-19(24)16-12-15(22(25)26)6-7-17(16)21-8-10-27-11-9-21/h6-7,12,14H,1-5,8-11,13H2,(H,20,23).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 391.42 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7404267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).