ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate

C24H30Cl2N2O4 — CID 143522331

IUPACethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
SMILESCC.COC(=O)C(Cc1ccc(OC2CCNCC2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H24Cl2N2O4.C2H6/c1-29-22(28)19(26-21(27)20-17(23)3-2-4-18(20)24)13-14-5-7-15(8-6-14)30-16-9-11-25-12-10-16;1-2/h2-8,16,19,25H,9-13H2,1H3,(H,26,27);1-2H3
InChIKeyRQYPSSMGMPHLOH-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.66
Rot. Bonds7

About ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate

ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate (PubChem CID 143522331) has the molecular formula C24H30Cl2N2O4 and a molecular weight of 481.42 g/mol. Its IUPAC name is ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate.

Molecular Properties

Compound Nameethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
PubChem CID143522331
Molecular FormulaC24H30Cl2N2O4
Molecular Weight481.42 g/mol
Exact Mass480.16
IUPAC Nameethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
SMILESCC.COC(=O)C(Cc1ccc(OC2CCNCC2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H24Cl2N2O4.C2H6/c1-29-22(28)19(26-21(27)20-17(23)3-2-4-18(20)24)13-14-5-7-15(8-6-14)30-16-9-11-25-12-10-16;1-2/h2-8,16,19,25H,9-13H2,1H3,(H,26,27);1-2H3
InChIKeyRQYPSSMGMPHLOH-UHFFFAOYSA-N
XLogP4.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
CID 76599473
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 158749788
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665468

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate?
The IUPAC name of ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate (CID 143522331) is ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate.
What is the SMILES notation for ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate?
The canonical SMILES for ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate is CC.COC(=O)C(Cc1ccc(OC2CCNCC2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate?
The InChIKey is RQYPSSMGMPHLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4.C2H6/c1-29-22(28)19(26-21(27)20-17(23)3-2-4-18(20)24)13-14-5-7-15(8-6-14)30-16-9-11-25-12-10-16;1-2/h2-8,16,19,25H,9-13H2,1H3,(H,26,27);1-2H3.
What are the key properties of ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate?
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate has a molecular weight of 481.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate is sourced from PubChem (CID 143522331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).