2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C31H37FN2O3 — CID 132619944

IUPAC2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C31H37FN2O3/c1-5-19-33-30(36)27(20-23-11-7-6-8-12-23)34(21-24-15-17-25(32)18-16-24)29(35)22-37-28-14-10-9-13-26(28)31(2,3)4/h6-18,27H,5,19-22H2,1-4H3,(H,33,36)
InChIKeyLLNGWEYRAWZUQN-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.67
Rot. Bonds11

About 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132619944) has the molecular formula C31H37FN2O3 and a molecular weight of 504.65 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132619944
Molecular FormulaC31H37FN2O3
Molecular Weight504.65 g/mol
Exact Mass504.28
IUPAC Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C31H37FN2O3/c1-5-19-33-30(36)27(20-23-11-7-6-8-12-23)34(21-24-15-17-25(32)18-16-24)29(35)22-37-28-14-10-9-13-26(28)31(2,3)4/h6-18,27H,5,19-22H2,1-4H3,(H,33,36)
InChIKeyLLNGWEYRAWZUQN-UHFFFAOYSA-N
XLogP5.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133192747
(2R)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100542885
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201205
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563415
(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528494
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575908
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153392
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132672584
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617596
(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100713001
2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132614376

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132619944) is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is LLNGWEYRAWZUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O3/c1-5-19-33-30(36)27(20-23-11-7-6-8-12-23)34(21-24-15-17-25(32)18-16-24)29(35)22-37-28-14-10-9-13-26(28)31(2,3)4/h6-18,27H,5,19-22H2,1-4H3,(H,33,36).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 504.65 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132619944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).