(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C22H26ClFN2O3 — CID 100581800

IUPAC(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C22H26ClFN2O3/c1-3-13-25-22(28)19(4-2)26(14-16-9-11-17(24)12-10-16)21(27)15-29-20-8-6-5-7-18(20)23/h5-12,19H,3-4,13-15H2,1-2H3,(H,25,28)/t19-/m1/s1
InChIKeyMQGBUKKSNWFLAU-LJQANCHMSA-N
MW420.91 g/mol
LogP4.19
Rot. Bonds10

About (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100581800) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100581800
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Name(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C22H26ClFN2O3/c1-3-13-25-22(28)19(4-2)26(14-16-9-11-17(24)12-10-16)21(27)15-29-20-8-6-5-7-18(20)23/h5-12,19H,3-4,13-15H2,1-2H3,(H,25,28)/t19-/m1/s1
InChIKeyMQGBUKKSNWFLAU-LJQANCHMSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561797
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132665249
2-[[2-(2-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132662204
2-[[2-(2-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132943422
(2R)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propylbutanamide
CID 100542869
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609521
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581840
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100576885
2-[(2-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132669737
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 100590225
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132676886
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596027

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 100581800) is (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl.
What is the InChIKey of (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is MQGBUKKSNWFLAU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-3-13-25-22(28)19(4-2)26(14-16-9-11-17(24)12-10-16)21(27)15-29-20-8-6-5-7-18(20)23/h5-12,19H,3-4,13-15H2,1-2H3,(H,25,28)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 420.91 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100581800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).