2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C30H36N2O3 — CID 133226988

IUPAC2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C30H36N2O3/c1-5-24(4)31-30(34)27(19-25-12-8-6-9-13-25)32(20-26-14-10-7-11-15-26)29(33)21-35-28-18-22(2)16-17-23(28)3/h6-18,24,27H,5,19-21H2,1-4H3,(H,31,34)
InChIKeyMKXXDTHTBAHIHP-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.24
Rot. Bonds11

About 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133226988) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133226988
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C30H36N2O3/c1-5-24(4)31-30(34)27(19-25-12-8-6-9-13-25)32(20-26-14-10-7-11-15-26)29(33)21-35-28-18-22(2)16-17-23(28)3/h6-18,24,27H,5,19-21H2,1-4H3,(H,31,34)
InChIKeyMKXXDTHTBAHIHP-UHFFFAOYSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133221059
N-butan-2-yl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227739
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195360
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233815
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132613864
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133228340
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233747
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100662870
2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132709845
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227973
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]butanamide
CID 100695301
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]butanamide
CID 100695332

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133226988) is 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)ccc1C.
What is the InChIKey of 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is MKXXDTHTBAHIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-5-24(4)31-30(34)27(19-25-12-8-6-9-13-25)32(20-26-14-10-7-11-15-26)29(33)21-35-28-18-22(2)16-17-23(28)3/h6-18,24,27H,5,19-21H2,1-4H3,(H,31,34).
What are the key properties of 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 472.63 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133226988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).