[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate

C27H29NO3 — CID 7749840

IUPAC[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
SMILESCC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-19(2)17-21-9-11-22(12-10-21)20(3)28-26(29)18-31-27(30)25-15-13-24(14-16-25)23-7-5-4-6-8-23/h4-16,19-20H,17-18H2,1-3H3,(H,28,29)/t20-/m1/s1
InChIKeyAGQYJNRWXAUVIN-HXUWFJFHSA-N
MW415.53 g/mol
LogP5.59
Rot. Bonds8

About [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate (PubChem CID 7749840) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
PubChem CID7749840
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
SMILESCC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-19(2)17-21-9-11-22(12-10-21)20(3)28-26(29)18-31-27(30)25-15-13-24(14-16-25)23-7-5-4-6-8-23/h4-16,19-20H,17-18H2,1-3H3,(H,28,29)/t20-/m1/s1
InChIKeyAGQYJNRWXAUVIN-HXUWFJFHSA-N
XLogP5.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749841
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 7670116
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7758120
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749846
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677460
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-phenoxyacetamide
CID 42902003
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylphenoxy)acetamide
CID 7936643

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate (CID 7749840) is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate is CC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is AGQYJNRWXAUVIN-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19(2)17-21-9-11-22(12-10-21)20(3)28-26(29)18-31-27(30)25-15-13-24(14-16-25)23-7-5-4-6-8-23/h4-16,19-20H,17-18H2,1-3H3,(H,28,29)/t20-/m1/s1.
What are the key properties of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate?
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 415.53 g/mol, XLogP of 5.59, 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-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate is sourced from PubChem (CID 7749840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).