(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C26H35ClN2O3 — CID 100717445

IUPAC(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35ClN2O3/c1-18(2)15-28-25(31)19(3)29(16-20-8-7-9-22(27)14-20)24(30)17-32-23-12-10-21(11-13-23)26(4,5)6/h7-14,18-19H,15-17H2,1-6H3,(H,28,31)/t19-/m1/s1
InChIKeyGIFYJWRKJWJVBB-LJQANCHMSA-N
MW459.03 g/mol
LogP5.21
Rot. Bonds9

About (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100717445) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100717445
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35ClN2O3/c1-18(2)15-28-25(31)19(3)29(16-20-8-7-9-22(27)14-20)24(30)17-32-23-12-10-21(11-13-23)26(4,5)6/h7-14,18-19H,15-17H2,1-6H3,(H,28,31)/t19-/m1/s1
InChIKeyGIFYJWRKJWJVBB-LJQANCHMSA-N
XLogP5.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100556136
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133255992
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718707
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133153373
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100717224
(2R)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100730834
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100717518
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100550982
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100717869
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100617677
2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173142
2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 133204820

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100717445) is (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is GIFYJWRKJWJVBB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-18(2)15-28-25(31)19(3)29(16-20-8-7-9-22(27)14-20)24(30)17-32-23-12-10-21(11-13-23)26(4,5)6/h7-14,18-19H,15-17H2,1-6H3,(H,28,31)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 459.03 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100717445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).