methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

C25H31Cl2N3O5 — CID 22094880

IUPACmethyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)C(C)C2)c(Cl)c1O
InChIInChI=1S/C25H31Cl2N3O5/c1-16-15-30(10-9-29(16)2)11-12-35-23-19(26)14-18(22(31)21(23)27)24(32)28-20(25(33)34-3)13-17-7-5-4-6-8-17/h4-8,14,16,20,31H,9-13,15H2,1-3H3,(H,28,32)
InChIKeyIKBVLSQJSJGRKB-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.23
Rot. Bonds9

About methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 22094880) has the molecular formula C25H31Cl2N3O5 and a molecular weight of 524.45 g/mol. Its IUPAC name is methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
PubChem CID22094880
Molecular FormulaC25H31Cl2N3O5
Molecular Weight524.45 g/mol
Exact Mass523.16
IUPAC Namemethyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)C(C)C2)c(Cl)c1O
InChIInChI=1S/C25H31Cl2N3O5/c1-16-15-30(10-9-29(16)2)11-12-35-23-19(26)14-18(22(31)21(23)27)24(32)28-20(25(33)34-3)13-17-7-5-4-6-8-17/h4-8,14,16,20,31H,9-13,15H2,1-3H3,(H,28,32)
InChIKeyIKBVLSQJSJGRKB-UHFFFAOYSA-N
XLogP3.23
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094827
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
CID 59901922
cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 160528400
2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647145
2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458
ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094840

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (CID 22094880) is methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)C(C)C2)c(Cl)c1O.
What is the InChIKey of methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is IKBVLSQJSJGRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O5/c1-16-15-30(10-9-29(16)2)11-12-35-23-19(26)14-18(22(31)21(23)27)24(32)28-20(25(33)34-3)13-17-7-5-4-6-8-17/h4-8,14,16,20,31H,9-13,15H2,1-3H3,(H,28,32).
What are the key properties of methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 524.45 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22094880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).