[2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate

C22H25N3O5 — CID 5172057

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCCC1
InChIInChI=1S/C22H25N3O5/c26-21(24-17-9-5-2-6-10-17)15-30-22(27)19-13-18(25(28)29)11-12-20(19)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-13,17,23H,2,5-6,9-10,14-15H2,(H,24,26)
InChIKeyPIOGBLCJURIDAW-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.81
Rot. Bonds8

About [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate

[2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 5172057) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID5172057
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCCC1
InChIInChI=1S/C22H25N3O5/c26-21(24-17-9-5-2-6-10-17)15-30-22(27)19-13-18(25(28)29)11-12-20(19)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-13,17,23H,2,5-6,9-10,14-15H2,(H,24,26)
InChIKeyPIOGBLCJURIDAW-UHFFFAOYSA-N
XLogP3.81
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nppb
CID 4549
[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-(Benzylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-nitrobenzoate
CID 9509044
[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
(7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate
CID 944329
2-Benzoylamino-benzoic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester
CID 1117053
Methyl 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 667122

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (CID 5172057) is [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is PIOGBLCJURIDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-21(24-17-9-5-2-6-10-17)15-30-22(27)19-13-18(25(28)29)11-12-20(19)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-13,17,23H,2,5-6,9-10,14-15H2,(H,24,26).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 411.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 5172057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).