ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate

C26H32Cl2N2O5 — CID 22094827

IUPACethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCC2CCN(C)CC2)c(Cl)c1O
InChIInChI=1S/C26H32Cl2N2O5/c1-3-34-26(33)21(15-18-7-5-4-6-8-18)29-25(32)19-16-20(27)24(22(28)23(19)31)35-14-11-17-9-12-30(2)13-10-17/h4-8,16-17,21,31H,3,9-15H2,1-2H3,(H,29,32)
InChIKeyDIEWMGQMJCUTDA-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.71
Rot. Bonds10

About ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate

ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate (PubChem CID 22094827) has the molecular formula C26H32Cl2N2O5 and a molecular weight of 523.46 g/mol. Its IUPAC name is ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
PubChem CID22094827
Molecular FormulaC26H32Cl2N2O5
Molecular Weight523.46 g/mol
Exact Mass522.17
IUPAC Nameethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCC2CCN(C)CC2)c(Cl)c1O
InChIInChI=1S/C26H32Cl2N2O5/c1-3-34-26(33)21(15-18-7-5-4-6-8-18)29-25(32)19-16-20(27)24(22(28)23(19)31)35-14-11-17-9-12-30(2)13-10-17/h4-8,16-17,21,31H,3,9-15H2,1-2H3,(H,29,32)
InChIKeyDIEWMGQMJCUTDA-UHFFFAOYSA-N
XLogP4.71
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
CID 59901922
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094840
methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094880
ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
CID 22094833
2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647145
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 139270452
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 160528400
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate (CID 22094827) is ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCC2CCN(C)CC2)c(Cl)c1O.
What is the InChIKey of ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is DIEWMGQMJCUTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O5/c1-3-34-26(33)21(15-18-7-5-4-6-8-18)29-25(32)19-16-20(27)24(22(28)23(19)31)35-14-11-17-9-12-30(2)13-10-17/h4-8,16-17,21,31H,3,9-15H2,1-2H3,(H,29,32).
What are the key properties of ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate?
ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 523.46 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22094827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).