[1-(dibenzylamino)-2-hydroxycyclohexyl] acetate

C22H27NO3 — CID 174746437

IUPAC[1-(dibenzylamino)-2-hydroxycyclohexyl] acetate
SMILESCC(=O)OC1(N(Cc2ccccc2)Cc2ccccc2)CCCCC1O
InChIInChI=1S/C22H27NO3/c1-18(24)26-22(15-9-8-14-21(22)25)23(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-7,10-13,21,25H,8-9,14-17H2,1H3
InChIKeyLETCPTDZCPWHME-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.88
Rot. Bonds6

About [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate

[1-(dibenzylamino)-2-hydroxycyclohexyl] acetate (PubChem CID 174746437) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[1-(dibenzylamino)-2-hydroxycyclohexyl] acetate
PubChem CID174746437
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[1-(dibenzylamino)-2-hydroxycyclohexyl] acetate
SMILESCC(=O)OC1(N(Cc2ccccc2)Cc2ccccc2)CCCCC1O
InChIInChI=1S/C22H27NO3/c1-18(24)26-22(15-9-8-14-21(22)25)23(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-7,10-13,21,25H,8-9,14-17H2,1H3
InChIKeyLETCPTDZCPWHME-UHFFFAOYSA-N
XLogP3.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate?
The IUPAC name of [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate (CID 174746437) is [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate.
What is the SMILES notation for [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate?
The canonical SMILES for [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate is CC(=O)OC1(N(Cc2ccccc2)Cc2ccccc2)CCCCC1O.
What is the InChIKey of [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate?
The InChIKey is LETCPTDZCPWHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-18(24)26-22(15-9-8-14-21(22)25)23(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-7,10-13,21,25H,8-9,14-17H2,1H3.
What are the key properties of [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate?
[1-(dibenzylamino)-2-hydroxycyclohexyl] acetate has a molecular weight of 353.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dibenzylamino)-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 174746437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).