(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide

C23H28Cl2N2O3 — CID 100708951

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H28Cl2N2O3/c1-14(2)26-23(29)17(5)27(12-19-20(24)7-6-8-21(19)25)22(28)13-30-18-10-15(3)9-16(4)11-18/h6-11,14,17H,12-13H2,1-5H3,(H,26,29)/t17-/m0/s1
InChIKeyLGUCJNTXCORIEN-KRWDZBQOSA-N
MW451.39 g/mol
LogP4.93
Rot. Bonds8

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100708951) 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-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100708951
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H28Cl2N2O3/c1-14(2)26-23(29)17(5)27(12-19-20(24)7-6-8-21(19)25)22(28)13-30-18-10-15(3)9-16(4)11-18/h6-11,14,17H,12-13H2,1-5H3,(H,26,29)/t17-/m0/s1
InChIKeyLGUCJNTXCORIEN-KRWDZBQOSA-N
XLogP4.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100710877
2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132671280
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543665
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100659798
2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132671264
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide
CID 100596563
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 132614522
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100596303
2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132664110
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714038
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]butanamide
CID 132618215
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide (CID 100708951) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide is Cc1cc(C)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is LGUCJNTXCORIEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-14(2)26-23(29)17(5)27(12-19-20(24)7-6-8-21(19)25)22(28)13-30-18-10-15(3)9-16(4)11-18/h6-11,14,17H,12-13H2,1-5H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 451.39 g/mol, XLogP of 4.93, 8 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-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100708951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).