ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate

C26H32Cl2N2O4 — CID 22094833

IUPACethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(CCCC2CCNCC2)c(Cl)c1O
InChIInChI=1S/C26H32Cl2N2O4/c1-2-34-26(33)22(15-18-7-4-3-5-8-18)30-25(32)20-16-21(27)19(23(28)24(20)31)10-6-9-17-11-13-29-14-12-17/h3-5,7-8,16-17,22,29,31H,2,6,9-15H2,1H3,(H,30,32)
InChIKeyPPPGVYBAVCMUTA-UHFFFAOYSA-N
MW507.46 g/mol
LogP4.93
Rot. Bonds10

About ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate

ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 22094833) has the molecular formula C26H32Cl2N2O4 and a molecular weight of 507.46 g/mol. Its IUPAC name is ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
PubChem CID22094833
Molecular FormulaC26H32Cl2N2O4
Molecular Weight507.46 g/mol
Exact Mass506.17
IUPAC Nameethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(CCCC2CCNCC2)c(Cl)c1O
InChIInChI=1S/C26H32Cl2N2O4/c1-2-34-26(33)22(15-18-7-4-3-5-8-18)30-25(32)20-16-21(27)19(23(28)24(20)31)10-6-9-17-11-13-29-14-12-17/h3-5,7-8,16-17,22,29,31H,2,6,9-15H2,1H3,(H,30,32)
InChIKeyPPPGVYBAVCMUTA-UHFFFAOYSA-N
XLogP4.93
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)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
ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094840
ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094827
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59901914
ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094852
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate (CID 22094833) is ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(CCCC2CCNCC2)c(Cl)c1O.
What is the InChIKey of ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is PPPGVYBAVCMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O4/c1-2-34-26(33)22(15-18-7-4-3-5-8-18)30-25(32)20-16-21(27)19(23(28)24(20)31)10-6-9-17-11-13-29-14-12-17/h3-5,7-8,16-17,22,29,31H,2,6,9-15H2,1H3,(H,30,32).
What are the key properties of ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate?
ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 507.46 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22094833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).