(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C24H31FN2O3 — CID 100581429

IUPAC(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C24H31FN2O3/c1-5-11-26-24(29)22(6-2)27(15-19-7-9-20(25)10-8-19)23(28)16-30-21-13-17(3)12-18(4)14-21/h7-10,12-14,22H,5-6,11,15-16H2,1-4H3,(H,26,29)/t22-/m1/s1
InChIKeyUAWDTHKBIYZMPF-JOCHJYFZSA-N
MW414.52 g/mol
LogP4.15
Rot. Bonds10

About (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100581429) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100581429
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C24H31FN2O3/c1-5-11-26-24(29)22(6-2)27(15-19-7-9-20(25)10-8-19)23(28)16-30-21-13-17(3)12-18(4)14-21/h7-10,12-14,22H,5-6,11,15-16H2,1-4H3,(H,26,29)/t22-/m1/s1
InChIKeyUAWDTHKBIYZMPF-JOCHJYFZSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132711000
(2R)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propylbutanamide
CID 100542869
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561949
2-[[2-(2-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132662204
2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132614376
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100568370
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide
CID 132662020
2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132664124
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100625087
2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132658320
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581800
2-[[2-(4-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132657951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 100581429) is (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is UAWDTHKBIYZMPF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-5-11-26-24(29)22(6-2)27(15-19-7-9-20(25)10-8-19)23(28)16-30-21-13-17(3)12-18(4)14-21/h7-10,12-14,22H,5-6,11,15-16H2,1-4H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 414.52 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100581429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).