2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide

C19H30N4O2 — CID 128991297

IUPAC2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide
SMILESCC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)CC2=CCCCC2)nn1
InChIInChI=1S/C19H30N4O2/c1-19(2,25)17-13-23(22-21-17)16-11-7-6-10-15(16)20-18(24)12-14-8-4-3-5-9-14/h8,13,15-16,25H,3-7,9-12H2,1-2H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyIOSUCBVNBGDGNL-JKSUJKDBSA-N
MW346.48 g/mol
LogP3.00
Rot. Bonds5

About 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide

2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide (PubChem CID 128991297) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide
PubChem CID128991297
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide
SMILESCC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)CC2=CCCCC2)nn1
InChIInChI=1S/C19H30N4O2/c1-19(2,25)17-13-23(22-21-17)16-11-7-6-10-15(16)20-18(24)12-14-8-4-3-5-9-14/h8,13,15-16,25H,3-7,9-12H2,1-2H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyIOSUCBVNBGDGNL-JKSUJKDBSA-N
XLogP3.00
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide (CID 128991297) is 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide is CC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)CC2=CCCCC2)nn1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide?
The InChIKey is IOSUCBVNBGDGNL-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-19(2,25)17-13-23(22-21-17)16-11-7-6-10-15(16)20-18(24)12-14-8-4-3-5-9-14/h8,13,15-16,25H,3-7,9-12H2,1-2H3,(H,20,24)/t15-,16+/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide?
2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide has a molecular weight of 346.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 128991297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).