4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide

C17H21N3O2 — CID 82069934

IUPAC4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESN#CCOc1cc(C(=O)NCCC2=CCCCC2)ccc1N
InChIInChI=1S/C17H21N3O2/c18-9-11-22-16-12-14(6-7-15(16)19)17(21)20-10-8-13-4-2-1-3-5-13/h4,6-7,12H,1-3,5,8,10-11,19H2,(H,20,21)
InChIKeyNVBPBAWZORZPGH-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.79
Rot. Bonds6

About 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide

4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide (PubChem CID 82069934) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
PubChem CID82069934
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESN#CCOc1cc(C(=O)NCCC2=CCCCC2)ccc1N
InChIInChI=1S/C17H21N3O2/c18-9-11-22-16-12-14(6-7-15(16)19)17(21)20-10-8-13-4-2-1-3-5-13/h4,6-7,12H,1-3,5,8,10-11,19H2,(H,20,21)
InChIKeyNVBPBAWZORZPGH-UHFFFAOYSA-N
XLogP2.79
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-ethoxybenzamide
CID 61118160
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270
4-carbamothioyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 47213059
4-amino-3-(cyanomethoxy)-N-[3-(diethylamino)propyl]benzamide
CID 82069925
N-[2-(cyclohexen-1-yl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 18108470
3-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methylpropoxy)benzamide
CID 17351627
2-(2-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2706736
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24980436
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840788
N-[2-(cyclopenten-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 106175471
3-N,5-N-bis[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103293
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The IUPAC name of 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide (CID 82069934) is 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The canonical SMILES for 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide is N#CCOc1cc(C(=O)NCCC2=CCCCC2)ccc1N.
What is the InChIKey of 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The InChIKey is NVBPBAWZORZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c18-9-11-22-16-12-14(6-7-15(16)19)17(21)20-10-8-13-4-2-1-3-5-13/h4,6-7,12H,1-3,5,8,10-11,19H2,(H,20,21).
What are the key properties of 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide has a molecular weight of 299.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(cyanomethoxy)-N-[2-(cyclohexen-1-yl)ethyl]benzamide is sourced from PubChem (CID 82069934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).