N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide

C22H25Cl3N2O3 — CID 132722735

IUPACN-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C22H25Cl3N2O3/c1-4-14(2)26-22(29)15(3)27(12-16-17(23)9-7-10-18(16)24)21(28)13-30-20-11-6-5-8-19(20)25/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,29)
InChIKeyKPCMYRJLXLCTJQ-UHFFFAOYSA-N
MW471.81 g/mol
LogP5.36
Rot. Bonds9

About N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide (PubChem CID 132722735) has the molecular formula C22H25Cl3N2O3 and a molecular weight of 471.81 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
PubChem CID132722735
Molecular FormulaC22H25Cl3N2O3
Molecular Weight471.81 g/mol
Exact Mass470.09
IUPAC NameN-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C22H25Cl3N2O3/c1-4-14(2)26-22(29)15(3)27(12-16-17(23)9-7-10-18(16)24)21(28)13-30-20-11-6-5-8-19(20)25/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,29)
InChIKeyKPCMYRJLXLCTJQ-UHFFFAOYSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.81
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100591369
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]propanamide
CID 100599183
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide
CID 100596563
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
CID 100596896
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100598935
2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132671264
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
CID 100555874
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 132708513
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100710937
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100596303
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505210
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100599256

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide (CID 132722735) is N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1Cl.
What is the InChIKey of N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is KPCMYRJLXLCTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3N2O3/c1-4-14(2)26-22(29)15(3)27(12-16-17(23)9-7-10-18(16)24)21(28)13-30-20-11-6-5-8-19(20)25/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,29).
What are the key properties of N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 471.81 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132722735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).