(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

C23H28Cl2N2O3 — CID 100568962

IUPAC(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C23H28Cl2N2O3/c1-4-12-26-23(29)21(5-2)27(14-17-8-6-7-9-20(17)25)22(28)15-30-18-10-11-19(24)16(3)13-18/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyHMIHLRYDUXUUBQ-NRFANRHFSA-N
MW451.39 g/mol
LogP5.01
Rot. Bonds10

About (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100568962) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100568962
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C23H28Cl2N2O3/c1-4-12-26-23(29)21(5-2)27(14-17-8-6-7-9-20(17)25)22(28)15-30-18-10-11-19(24)16(3)13-18/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyHMIHLRYDUXUUBQ-NRFANRHFSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132721004
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100568370
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561987
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100622513
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100569035
2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618357
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132669149
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132711777
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132618896
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548036
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100587981
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 100568962) is (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HMIHLRYDUXUUBQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-4-12-26-23(29)21(5-2)27(14-17-8-6-7-9-20(17)25)22(28)15-30-18-10-11-19(24)16(3)13-18/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 451.39 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100568962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).