[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate

C21H26N2O5 — CID 9228992

IUPAC[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C21H26N2O5/c1-14(18-12-17(26-4)10-11-19(18)27-5)22-20(24)13-28-21(25)15-6-8-16(9-7-15)23(2)3/h6-12,14H,13H2,1-5H3,(H,22,24)/t14-/m0/s1
InChIKeyPEWSCNVTKYTOIE-AWEZNQCLSA-N
MW386.45 g/mol
LogP2.80
Rot. Bonds8

About [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 9228992) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID9228992
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C21H26N2O5/c1-14(18-12-17(26-4)10-11-19(18)27-5)22-20(24)13-28-21(25)15-6-8-16(9-7-15)23(2)3/h6-12,14H,13H2,1-5H3,(H,22,24)/t14-/m0/s1
InChIKeyPEWSCNVTKYTOIE-AWEZNQCLSA-N
XLogP2.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019768
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 55397486
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079210
[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
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199315
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228968
[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] 5-bromofuran-2-carboxylate
CID 9201621

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate (CID 9228992) is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate is COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is PEWSCNVTKYTOIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14(18-12-17(26-4)10-11-19(18)27-5)22-20(24)13-28-21(25)15-6-8-16(9-7-15)23(2)3/h6-12,14H,13H2,1-5H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 386.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 9228992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).