methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate

C22H24Cl2N2O3 — CID 76599473

IUPACmethyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(C2CCNCC2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H24Cl2N2O3/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)16-9-11-25-12-10-16/h2-8,16,19,25H,9-13H2,1H3,(H,26,27)
InChIKeyVKUJLCLKDVZFAH-UHFFFAOYSA-N
MW435.35 g/mol
LogP3.97
Rot. Bonds6

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

methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate (PubChem CID 76599473) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
PubChem CID76599473
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Namemethyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(C2CCNCC2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H24Cl2N2O3/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)16-9-11-25-12-10-16/h2-8,16,19,25H,9-13H2,1H3,(H,26,27)
InChIKeyVKUJLCLKDVZFAH-UHFFFAOYSA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
CID 143522331
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate
CID 76599500
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
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-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68801227
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate?
The IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate (CID 76599473) is methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate.
What is the SMILES notation for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate?
The canonical SMILES for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate is COC(=O)C(Cc1ccc(C2CCNCC2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate?
The InChIKey is VKUJLCLKDVZFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/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)16-9-11-25-12-10-16/h2-8,16,19,25H,9-13H2,1H3,(H,26,27).
What are the key properties of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate?
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate has a molecular weight of 435.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate is sourced from PubChem (CID 76599473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).