[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate

C21H26N2O3 — CID 7594646

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1cccc(N(C)C)c1)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-4-9-19(16-10-6-5-7-11-16)22-20(24)15-26-21(25)17-12-8-13-18(14-17)23(2)3/h5-8,10-14,19H,4,9,15H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyIUNVMZCTUHMOSZ-LJQANCHMSA-N
MW354.45 g/mol
LogP3.57
Rot. Bonds8

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate (PubChem CID 7594646) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
PubChem CID7594646
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1cccc(N(C)C)c1)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-4-9-19(16-10-6-5-7-11-16)22-20(24)15-26-21(25)17-12-8-13-18(14-17)23(2)3/h5-8,10-14,19H,4,9,15H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyIUNVMZCTUHMOSZ-LJQANCHMSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate with MolForge

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Related Compounds

1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 9228838
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate
CID 55369094
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228820
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7594763
[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate
CID 55528564

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate (CID 7594646) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate is CCC[C@@H](NC(=O)COC(=O)c1cccc(N(C)C)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate?
The InChIKey is IUNVMZCTUHMOSZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-9-19(16-10-6-5-7-11-16)22-20(24)15-26-21(25)17-12-8-13-18(14-17)23(2)3/h5-8,10-14,19H,4,9,15H2,1-3H3,(H,22,24)/t19-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate has a molecular weight of 354.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 7594646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).