(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

C21H23Cl3N2O2 — CID 100516266

IUPAC(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C21H23Cl3N2O2/c1-3-11-25-21(28)14(2)26(13-16-18(23)9-6-10-19(16)24)20(27)12-15-7-4-5-8-17(15)22/h4-10,14H,3,11-13H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyFNIWCDKNIPAILO-AWEZNQCLSA-N
MW441.79 g/mol
LogP5.13
Rot. Bonds8

About (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100516266) has the molecular formula C21H23Cl3N2O2 and a molecular weight of 441.79 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100516266
Molecular FormulaC21H23Cl3N2O2
Molecular Weight441.79 g/mol
Exact Mass440.08
IUPAC Name(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C21H23Cl3N2O2/c1-3-11-25-21(28)14(2)26(13-16-18(23)9-6-10-19(16)24)20(27)12-15-7-4-5-8-17(15)22/h4-10,14H,3,11-13H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyFNIWCDKNIPAILO-AWEZNQCLSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516357
2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 132666573
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603825
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100510404
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 100515175
N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3,3-diphenylpropanamide
CID 100514927
2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132659384
2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200873
2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 132671853
(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 100510081
2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132683389
(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100512172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100516266) is (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is FNIWCDKNIPAILO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23Cl3N2O2/c1-3-11-25-21(28)14(2)26(13-16-18(23)9-6-10-19(16)24)20(27)12-15-7-4-5-8-17(15)22/h4-10,14H,3,11-13H2,1-2H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 441.79 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100516266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).