N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide

C16H28N2O2 — CID 70022555

IUPACN-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide
SMILESC=CCN[C@H]1CC=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C16H28N2O2/c1-5-11-17-14-9-8-10-15(16(14)18-12(4)19)20-13(6-2)7-3/h5,8,10,13-17H,1,6-7,9,11H2,2-4H3,(H,18,19)/t14-,15+,16+/m0/s1
InChIKeyLDQWHNGSZMXEQR-ARFHVFGLSA-N
MW280.41 g/mol
LogP2.17
Rot. Bonds8

About N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide

N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide (PubChem CID 70022555) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide
PubChem CID70022555
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC NameN-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide
SMILESC=CCN[C@H]1CC=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C16H28N2O2/c1-5-11-17-14-9-8-10-15(16(14)18-12(4)19)20-13(6-2)7-3/h5,8,10,13-17H,1,6-7,9,11H2,2-4H3,(H,18,19)/t14-,15+,16+/m0/s1
InChIKeyLDQWHNGSZMXEQR-ARFHVFGLSA-N
XLogP2.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide (CID 70022555) is N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide is C=CCN[C@H]1CC=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide?
The InChIKey is LDQWHNGSZMXEQR-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-5-11-17-14-9-8-10-15(16(14)18-12(4)19)20-13(6-2)7-3/h5,8,10,13-17H,1,6-7,9,11H2,2-4H3,(H,18,19)/t14-,15+,16+/m0/s1.
What are the key properties of N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide has a molecular weight of 280.41 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 70022555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).