N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide

C32H40N2O3 — CID 133153328

IUPACN-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C32H40N2O3/c1-6-7-16-33-32(36)29(20-27-13-9-8-10-14-27)34(21-28-15-11-12-23(2)18-28)31(35)22-37-30-19-24(3)17-25(4)26(30)5/h8-15,17-19,29H,6-7,16,20-22H2,1-5H3,(H,33,36)
InChIKeyJGSUYIWKYAQUEM-UHFFFAOYSA-N
MW500.68 g/mol
LogP5.86
Rot. Bonds12

About N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133153328) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133153328
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC NameN-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C32H40N2O3/c1-6-7-16-33-32(36)29(20-27-13-9-8-10-14-27)34(21-28-15-11-12-23(2)18-28)31(35)22-37-30-19-24(3)17-25(4)26(30)5/h8-15,17-19,29H,6-7,16,20-22H2,1-5H3,(H,33,36)
InChIKeyJGSUYIWKYAQUEM-UHFFFAOYSA-N
XLogP5.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598155
(2S)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678389
N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132709997
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153128
(2S)-2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740777
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153392
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669705
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671457
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596348
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671441
(2S)-N-butyl-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100597415
(2R)-N-butyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100598179

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133153328) is N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(C)cc(C)c1C.
What is the InChIKey of N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is JGSUYIWKYAQUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-6-7-16-33-32(36)29(20-27-13-9-8-10-14-27)34(21-28-15-11-12-23(2)18-28)31(35)22-37-30-19-24(3)17-25(4)26(30)5/h8-15,17-19,29H,6-7,16,20-22H2,1-5H3,(H,33,36).
What are the key properties of N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 500.68 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).