(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide

C23H28Cl2N2O3 — CID 100514268

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C23H28Cl2N2O3/c1-5-11-26-23(29)17(4)27(13-19-20(24)7-6-8-21(19)25)22(28)14-30-18-10-9-15(2)16(3)12-18/h6-10,12,17H,5,11,13-14H2,1-4H3,(H,26,29)/t17-/m0/s1
InChIKeyMNHZEZAXOMMFEE-KRWDZBQOSA-N
MW451.39 g/mol
LogP4.93
Rot. Bonds9

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide (PubChem CID 100514268) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
PubChem CID100514268
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C23H28Cl2N2O3/c1-5-11-26-23(29)17(4)27(13-19-20(24)7-6-8-21(19)25)22(28)14-30-18-10-9-15(2)16(3)12-18/h6-10,12,17H,5,11,13-14H2,1-4H3,(H,26,29)/t17-/m0/s1
InChIKeyMNHZEZAXOMMFEE-KRWDZBQOSA-N
XLogP4.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132721144
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514713
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
CID 100510022
2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132680264
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132682419
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679828
(2S)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100527463
N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132711782
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132947829
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132669141
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132737062
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide (CID 100514268) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide?
The InChIKey is MNHZEZAXOMMFEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-5-11-26-23(29)17(4)27(13-19-20(24)7-6-8-21(19)25)22(28)14-30-18-10-9-15(2)16(3)12-18/h6-10,12,17H,5,11,13-14H2,1-4H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide has a molecular weight of 451.39 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100514268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).