N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

C30H35FN2O5 — CID 133232320

IUPACN-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1
InChIInChI=1S/C30H35FN2O5/c1-4-5-15-32-30(35)28(16-22-9-7-6-8-10-22)33(20-23-11-13-24(31)14-12-23)29(34)21-38-27-18-25(36-2)17-26(19-27)37-3/h6-14,17-19,28H,4-5,15-16,20-21H2,1-3H3,(H,32,35)
InChIKeyNDOLSGXERJNYEG-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.78
Rot. Bonds14

About N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133232320) has the molecular formula C30H35FN2O5 and a molecular weight of 522.62 g/mol. Its IUPAC name is N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133232320
Molecular FormulaC30H35FN2O5
Molecular Weight522.62 g/mol
Exact Mass522.25
IUPAC NameN-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1
InChIInChI=1S/C30H35FN2O5/c1-4-5-15-32-30(35)28(16-22-9-7-6-8-10-22)33(20-23-11-13-24(31)14-12-23)29(34)21-38-27-18-25(36-2)17-26(19-27)37-3/h6-14,17-19,28H,4-5,15-16,20-21H2,1-3H3,(H,32,35)
InChIKeyNDOLSGXERJNYEG-UHFFFAOYSA-N
XLogP4.78
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678122
N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231988
(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100660186
(2R)-2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100579080
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133207248
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232392
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100626798
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204411
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-N-pentyl-3-phenylpropanamide
CID 133236729
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100706391
2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152620
2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132618050

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133232320) is N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1.
What is the InChIKey of N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is NDOLSGXERJNYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O5/c1-4-5-15-32-30(35)28(16-22-9-7-6-8-10-22)33(20-23-11-13-24(31)14-12-23)29(34)21-38-27-18-25(36-2)17-26(19-27)37-3/h6-14,17-19,28H,4-5,15-16,20-21H2,1-3H3,(H,32,35).
What are the key properties of N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 522.62 g/mol, XLogP of 4.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133232320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).