N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide

C22H31N3O5 — CID 171059116

IUPACN-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])OC/C=C/[N+]([O-])(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H31N3O5/c26-22(23-20-14-7-8-15-21(20)24(27)28)30-17-9-16-25(29,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h7-9,14-16,18-19H,1-6,10-13,17H2,(H,23,26)/b16-9+
InChIKeyLJXNJKBZFZPTCB-CXUHLZMHSA-N
MW417.51 g/mol
LogP5.64
Rot. Bonds7

About N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide

N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide (PubChem CID 171059116) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide
PubChem CID171059116
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC NameN-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])OC/C=C/[N+]([O-])(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H31N3O5/c26-22(23-20-14-7-8-15-21(20)24(27)28)30-17-9-16-25(29,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h7-9,14-16,18-19H,1-6,10-13,17H2,(H,23,26)/b16-9+
InChIKeyLJXNJKBZFZPTCB-CXUHLZMHSA-N
XLogP5.64
TPSA104.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250
3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate
CID 174187756
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(cyclopentylamino)-N-(2-nitrophenyl)acetamide
CID 54917838
[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807700
[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate
CID 6185348
tert-butyl N-[(2S)-2-cyclohexyl-2-[[2-(2-nitroanilino)-2-oxoethyl]amino]ethyl]carbamate
CID 97260953
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768
1-cyclopentyl-N-(2-nitrophenyl)ethane-1,2-diamine
CID 106738241
1-[2-(2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2919057
2-(4-hydroxypiperidin-1-yl)-N-(2-nitrophenyl)acetamide
CID 31480734
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide?
The IUPAC name of N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide (CID 171059116) is N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide.
What is the SMILES notation for N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide?
The canonical SMILES for N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide is O=C(Nc1ccccc1[N+](=O)[O-])OC/C=C/[N+]([O-])(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide?
The InChIKey is LJXNJKBZFZPTCB-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H31N3O5/c26-22(23-20-14-7-8-15-21(20)24(27)28)30-17-9-16-25(29,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h7-9,14-16,18-19H,1-6,10-13,17H2,(H,23,26)/b16-9+.
What are the key properties of N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide?
N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide has a molecular weight of 417.51 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide is sourced from PubChem (CID 171059116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).