[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate

C21H24N2O5 — CID 46544767

IUPAC[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1ccc(C(=O)OC(C)C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O5/c1-4-27-21(26)23-18-12-10-17(11-13-18)20(25)28-15(3)19(24)22-14(2)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyRMAOUHDLAIOJNP-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.68
Rot. Bonds7

About [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate

[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate (PubChem CID 46544767) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate
PubChem CID46544767
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1ccc(C(=O)OC(C)C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O5/c1-4-27-21(26)23-18-12-10-17(11-13-18)20(25)28-15(3)19(24)22-14(2)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyRMAOUHDLAIOJNP-UHFFFAOYSA-N
XLogP3.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
ethyl N-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenyl]carbamate
CID 9427411
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 46792999
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42975825
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663018
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380243
[(2R)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938442
[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938445

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate?
The IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate (CID 46544767) is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate?
The canonical SMILES for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate is CCOC(=O)Nc1ccc(C(=O)OC(C)C(=O)NC(C)c2ccccc2)cc1.
What is the InChIKey of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate?
The InChIKey is RMAOUHDLAIOJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-27-21(26)23-18-12-10-17(11-13-18)20(25)28-15(3)19(24)22-14(2)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate?
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 46544767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).