[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C20H24N4O6 — CID 9111282

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESN#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CCCCC1
InChIInChI=1S/C20H24N4O6/c21-14-20(6-2-1-3-7-20)22-18(25)13-30-19(26)16-12-15(24(27)28)4-5-17(16)23-8-10-29-11-9-23/h4-5,12H,1-3,6-11,13H2,(H,22,25)
InChIKeyJHNHSALNIKVKLA-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.93
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 9111282) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID9111282
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESN#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CCCCC1
InChIInChI=1S/C20H24N4O6/c21-14-20(6-2-1-3-7-20)22-18(25)13-30-19(26)16-12-15(24(27)28)4-5-17(16)23-8-10-29-11-9-23/h4-5,12H,1-3,6-11,13H2,(H,22,25)
InChIKeyJHNHSALNIKVKLA-UHFFFAOYSA-N
XLogP1.93
TPSA134.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Methyl 2-(4-benzylpiperazin-1-yl)-5-nitrobenzoate
CID 2764311
Ethyl 2-[(3-nitrobenzoyl)amino]benzoate
CID 711484
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2437639
(2-Morpholin-4-yl-2-oxoethyl) 2-(2,3-dimethylanilino)benzoate
CID 2998397
[2-(4-Ethylphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 4324320
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4618904
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 4829020
[2-(4-Fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 5059869
5-Nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 5172057
Methyl 5-acetamido-2-morpholin-4-ylbenzoate
CID 6463423
[2-(4-Ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404129

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 9111282) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is N#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is JHNHSALNIKVKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c21-14-20(6-2-1-3-7-20)22-18(25)13-30-19(26)16-12-15(24(27)28)4-5-17(16)23-8-10-29-11-9-23/h4-5,12H,1-3,6-11,13H2,(H,22,25).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 416.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 9111282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).