ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate

C26H33Cl2N3O4 — CID 22094840

IUPACethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(CCCN2CCC(N)CC2)c(Cl)c1O
InChIInChI=1S/C26H33Cl2N3O4/c1-2-35-26(34)22(15-17-7-4-3-5-8-17)30-25(33)20-16-21(27)19(23(28)24(20)32)9-6-12-31-13-10-18(29)11-14-31/h3-5,7-8,16,18,22,32H,2,6,9-15,29H2,1H3,(H,30,33)
InChIKeyQYCIYIOQELSGEI-UHFFFAOYSA-N
MW522.47 g/mol
LogP3.96
Rot. Bonds10

About ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate

ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 22094840) has the molecular formula C26H33Cl2N3O4 and a molecular weight of 522.47 g/mol. Its IUPAC name is ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
PubChem CID22094840
Molecular FormulaC26H33Cl2N3O4
Molecular Weight522.47 g/mol
Exact Mass521.18
IUPAC Nameethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(CCCN2CCC(N)CC2)c(Cl)c1O
InChIInChI=1S/C26H33Cl2N3O4/c1-2-35-26(34)22(15-17-7-4-3-5-8-17)30-25(33)20-16-21(27)19(23(28)24(20)32)9-6-12-31-13-10-18(29)11-14-31/h3-5,7-8,16,18,22,32H,2,6,9-15,29H2,1H3,(H,30,33)
InChIKeyQYCIYIOQELSGEI-UHFFFAOYSA-N
XLogP3.96
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
CID 22094833
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 (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
CID 59901922
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
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
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094880
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59901914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate (CID 22094840) is ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(CCCN2CCC(N)CC2)c(Cl)c1O.
What is the InChIKey of ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is QYCIYIOQELSGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4/c1-2-35-26(34)22(15-17-7-4-3-5-8-17)30-25(33)20-16-21(27)19(23(28)24(20)32)9-6-12-31-13-10-18(29)11-14-31/h3-5,7-8,16,18,22,32H,2,6,9-15,29H2,1H3,(H,30,33).
What are the key properties of ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 522.47 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22094840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).