[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate

C25H31NO6 — CID 16544390

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate
SMILESCCCC(C)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C25H31NO6/c1-5-10-17(4)26-23(27)16-32-25(29)20-12-9-8-11-19(20)24(28)18-13-14-21(30-6-2)22(15-18)31-7-3/h8-9,11-15,17H,5-7,10,16H2,1-4H3,(H,26,27)
InChIKeyLOQRXIKMQYFTBJ-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.18
Rot. Bonds12

About [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate

[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate (PubChem CID 16544390) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate
PubChem CID16544390
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate
SMILESCCCC(C)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C25H31NO6/c1-5-10-17(4)26-23(27)16-32-25(29)20-12-9-8-11-19(20)24(28)18-13-14-21(30-6-2)22(15-18)31-7-3/h8-9,11-15,17H,5-7,10,16H2,1-4H3,(H,26,27)
InChIKeyLOQRXIKMQYFTBJ-UHFFFAOYSA-N
XLogP4.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
CID 29320674
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-phenoxybenzoate
CID 2498353
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807753
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-benzamidobenzoate
CID 2662915
(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate
CID 55328273
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(4-chlorobenzoyl)benzoate
CID 4626507
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-chlorobenzoyl)benzoate
CID 2334730
(3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate
CID 22830000
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate
CID 7647895
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61489769
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7853291

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate (CID 16544390) is [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate is CCCC(C)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate?
The InChIKey is LOQRXIKMQYFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-5-10-17(4)26-23(27)16-32-25(29)20-12-9-8-11-19(20)24(28)18-13-14-21(30-6-2)22(15-18)31-7-3/h8-9,11-15,17H,5-7,10,16H2,1-4H3,(H,26,27).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate has a molecular weight of 441.52 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate is sourced from PubChem (CID 16544390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).