[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate

C25H28N2O5 — CID 46609550

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cc(C(C)C)nc3ccccc23)c1
InChIInChI=1S/C25H28N2O5/c1-15(2)22-13-20(18-8-6-7-9-21(18)27-22)25(29)32-14-24(28)26-16(3)19-12-17(30-4)10-11-23(19)31-5/h6-13,15-16H,14H2,1-5H3,(H,26,28)
InChIKeyTWRAGPOAZFPQJO-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.41
Rot. Bonds8

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate (PubChem CID 46609550) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
PubChem CID46609550
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cc(C(C)C)nc3ccccc23)c1
InChIInChI=1S/C25H28N2O5/c1-15(2)22-13-20(18-8-6-7-9-21(18)27-22)25(29)32-14-24(28)26-16(3)19-12-17(30-4)10-11-23(19)31-5/h6-13,15-16H,14H2,1-5H3,(H,26,28)
InChIKeyTWRAGPOAZFPQJO-UHFFFAOYSA-N
XLogP4.41
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200265
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400463
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806776
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577464
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 55398656
2-(1,3-benzothiazol-2-ylmethoxy)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 43012771
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate (CID 46609550) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cc(C(C)C)nc3ccccc23)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate?
The InChIKey is TWRAGPOAZFPQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15(2)22-13-20(18-8-6-7-9-21(18)27-22)25(29)32-14-24(28)26-16(3)19-12-17(30-4)10-11-23(19)31-5/h6-13,15-16H,14H2,1-5H3,(H,26,28).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 46609550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).