2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid

C21H31NO3 — CID 67613086

IUPAC2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid
SMILESCC(C)N(CCC1CC(=O)CCC1(C(=O)O)c1ccccc1)C(C)C
InChIInChI=1S/C21H31NO3/c1-15(2)22(16(3)4)13-11-18-14-19(23)10-12-21(18,20(24)25)17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3,(H,24,25)
InChIKeyUJQDMTQSQICZAQ-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.89
Rot. Bonds7

About 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid

2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid (PubChem CID 67613086) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid
PubChem CID67613086
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid
SMILESCC(C)N(CCC1CC(=O)CCC1(C(=O)O)c1ccccc1)C(C)C
InChIInChI=1S/C21H31NO3/c1-15(2)22(16(3)4)13-11-18-14-19(23)10-12-21(18,20(24)25)17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3,(H,24,25)
InChIKeyUJQDMTQSQICZAQ-UHFFFAOYSA-N
XLogP3.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid (CID 67613086) is 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid is CC(C)N(CCC1CC(=O)CCC1(C(=O)O)c1ccccc1)C(C)C.
What is the InChIKey of 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid?
The InChIKey is UJQDMTQSQICZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-15(2)22(16(3)4)13-11-18-14-19(23)10-12-21(18,20(24)25)17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3,(H,24,25).
What are the key properties of 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid?
2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid has a molecular weight of 345.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67613086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).