N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide

C17H22N2O5 — CID 3550513

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NCCC2=CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O5/c1-23-14-7-8-16(15(11-14)19(21)22)24-12-17(20)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,18,20)
InChIKeyXVLMQIYZHHHZCM-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.99
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide (PubChem CID 3550513) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
PubChem CID3550513
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NCCC2=CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O5/c1-23-14-7-8-16(15(11-14)19(21)22)24-12-17(20)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,18,20)
InChIKeyXVLMQIYZHHHZCM-UHFFFAOYSA-N
XLogP2.99
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide (CID 3550513) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide is COc1ccc(OCC(=O)NCCC2=CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
The InChIKey is XVLMQIYZHHHZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-23-14-7-8-16(15(11-14)19(21)22)24-12-17(20)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,18,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide has a molecular weight of 334.37 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide is sourced from PubChem (CID 3550513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).