[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate

C26H27NO3 — CID 7795470

IUPAC[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate
SMILESCC[C@@H](NC(=O)COC(=O)c1ccccc1Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C26H27NO3/c1-3-24(21-15-13-19(2)14-16-21)27-25(28)18-30-26(29)23-12-8-7-11-22(23)17-20-9-5-4-6-10-20/h4-16,24H,3,17-18H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyKHNQWHMOXJHVGA-XMMPIXPASA-N
MW401.51 g/mol
LogP5.01
Rot. Bonds8

About [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate (PubChem CID 7795470) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate
PubChem CID7795470
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate
SMILESCC[C@@H](NC(=O)COC(=O)c1ccccc1Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C26H27NO3/c1-3-24(21-15-13-19(2)14-16-21)27-25(28)18-30-26(29)23-12-8-7-11-22(23)17-20-9-5-4-6-10-20/h4-16,24H,3,17-18H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyKHNQWHMOXJHVGA-XMMPIXPASA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838158
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864378
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009329
N-[(1S)-1-(4-methylphenyl)propyl]-2-phenoxyacetamide
CID 27754182
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2335829
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7781004
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 7809595
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852887

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate (CID 7795470) is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate is CC[C@@H](NC(=O)COC(=O)c1ccccc1Cc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is KHNQWHMOXJHVGA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27NO3/c1-3-24(21-15-13-19(2)14-16-21)27-25(28)18-30-26(29)23-12-8-7-11-22(23)17-20-9-5-4-6-10-20/h4-16,24H,3,17-18H2,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate?
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 401.51 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate is sourced from PubChem (CID 7795470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).