N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide

C21H30N2O3 — CID 52992701

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide
SMILESCC(O)(CCc1ccccc1)CNC(=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H30N2O3/c1-21(26,14-12-17-8-4-2-5-9-17)16-23-20(25)19(24)22-15-13-18-10-6-3-7-11-18/h2,4-5,8-10,26H,3,6-7,11-16H2,1H3,(H,22,24)(H,23,25)
InChIKeyIOHDJINBMIHPBF-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.49
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide

N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide (PubChem CID 52992701) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide
PubChem CID52992701
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide
SMILESCC(O)(CCc1ccccc1)CNC(=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H30N2O3/c1-21(26,14-12-17-8-4-2-5-9-17)16-23-20(25)19(24)22-15-13-18-10-6-3-7-11-18/h2,4-5,8-10,26H,3,6-7,11-16H2,1H3,(H,22,24)(H,23,25)
InChIKeyIOHDJINBMIHPBF-UHFFFAOYSA-N
XLogP2.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide (CID 52992701) is N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide is CC(O)(CCc1ccccc1)CNC(=O)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide?
The InChIKey is IOHDJINBMIHPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-21(26,14-12-17-8-4-2-5-9-17)16-23-20(25)19(24)22-15-13-18-10-6-3-7-11-18/h2,4-5,8-10,26H,3,6-7,11-16H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide has a molecular weight of 358.48 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide is sourced from PubChem (CID 52992701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).