[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate

C19H27NO3 — CID 2368876

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCCCC1
InChIInChI=1S/C19H27NO3/c1-15(2)20(13-16-9-5-3-6-10-16)18(21)14-23-19(22)17-11-7-4-8-12-17/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3
InChIKeyLNQMHRBSZQUMKR-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.55
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2368876) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2368876
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCCCC1
InChIInChI=1S/C19H27NO3/c1-15(2)20(13-16-9-5-3-6-10-16)18(21)14-23-19(22)17-11-7-4-8-12-17/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3
InChIKeyLNQMHRBSZQUMKR-UHFFFAOYSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate (CID 2368876) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCCCC1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is LNQMHRBSZQUMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-15(2)20(13-16-9-5-3-6-10-16)18(21)14-23-19(22)17-11-7-4-8-12-17/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2368876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).