[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate

C21H26N4O5 — CID 7782008

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C21H26N4O5/c22-15-21(9-3-1-4-10-21)23-19(26)14-30-20(27)16-7-8-17(18(13-16)25(28)29)24-11-5-2-6-12-24/h7-8,13H,1-6,9-12,14H2,(H,23,26)
InChIKeyMGGCTMSLLQRXRN-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.08
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 7782008) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID7782008
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C21H26N4O5/c22-15-21(9-3-1-4-10-21)23-19(26)14-30-20(27)16-7-8-17(18(13-16)25(28)29)24-11-5-2-6-12-24/h7-8,13H,1-6,9-12,14H2,(H,23,26)
InChIKeyMGGCTMSLLQRXRN-UHFFFAOYSA-N
XLogP3.08
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784589
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42976012
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782220
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321198
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate (CID 7782008) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate is N#CC1(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is MGGCTMSLLQRXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c22-15-21(9-3-1-4-10-21)23-19(26)14-30-20(27)16-7-8-17(18(13-16)25(28)29)24-11-5-2-6-12-24/h7-8,13H,1-6,9-12,14H2,(H,23,26).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 414.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 7782008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).