N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide

C29H34N2O3 — CID 54783799

IUPACN-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c1
InChIInChI=1S/C29H34N2O3/c1-20-12-13-21(2)26(18-20)34-17-9-16-29(4,5)28(33)30-24-14-15-25(22(3)19-24)31-27(32)23-10-7-6-8-11-23/h6-8,10-15,18-19H,9,16-17H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyYRYVBPKURIELRX-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.69
Rot. Bonds9

About N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide

N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide (PubChem CID 54783799) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide
PubChem CID54783799
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC NameN-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c1
InChIInChI=1S/C29H34N2O3/c1-20-12-13-21(2)26(18-20)34-17-9-16-29(4,5)28(33)30-24-14-15-25(22(3)19-24)31-27(32)23-10-7-6-8-11-23/h6-8,10-15,18-19H,9,16-17H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyYRYVBPKURIELRX-UHFFFAOYSA-N
XLogP6.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647
N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783495
(2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid
CID 70410052
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-methyl-3-(propanoylamino)phenyl]pentanamide
CID 54783728
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
CID 70410381
N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-N-methylbenzamide
CID 54783734
N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide
CID 54783884
3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid
CID 70409817
N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide
CID 54784135

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide?
The IUPAC name of N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide (CID 54783799) is N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide.
What is the SMILES notation for N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide?
The canonical SMILES for N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c1.
What is the InChIKey of N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide?
The InChIKey is YRYVBPKURIELRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-20-12-13-21(2)26(18-20)34-17-9-16-29(4,5)28(33)30-24-14-15-25(22(3)19-24)31-27(32)23-10-7-6-8-11-23/h6-8,10-15,18-19H,9,16-17H2,1-5H3,(H,30,33)(H,31,32).
What are the key properties of N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide?
N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide has a molecular weight of 458.60 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide is sourced from PubChem (CID 54783799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).