4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide

C27H31NO3 — CID 2072259

IUPAC4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
SMILESCc1cc(OCCCC(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1C(C)C
InChIInChI=1S/C27H31NO3/c1-20(2)26-16-15-25(18-21(26)3)30-17-7-10-27(29)28-23-11-13-24(14-12-23)31-19-22-8-5-4-6-9-22/h4-6,8-9,11-16,18,20H,7,10,17,19H2,1-3H3,(H,28,29)
InChIKeyXCTYDZTZGRGAMR-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.50
Rot. Bonds10

About 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide

4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide (PubChem CID 2072259) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
PubChem CID2072259
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
SMILESCc1cc(OCCCC(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1C(C)C
InChIInChI=1S/C27H31NO3/c1-20(2)26-16-15-25(18-21(26)3)30-17-7-10-27(29)28-23-11-13-24(14-12-23)31-19-22-8-5-4-6-9-22/h4-6,8-9,11-16,18,20H,7,10,17,19H2,1-3H3,(H,28,29)
InChIKeyXCTYDZTZGRGAMR-UHFFFAOYSA-N
XLogP6.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.50
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

N-(4-bromophenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072293
2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 53263998
3-(4-methylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 7963977
4-(3-methyl-4-propan-2-ylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 2072355
methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072267
cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237132
N-(2-butoxyphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072263
2-(3,4-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)acetamide
CID 4947508
N-(2,4-dimethylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072237
4-phenoxy-N-(4-propan-2-ylphenyl)butanamide
CID 21367289
[4-oxo-4-(4-phenylmethoxyanilino)butyl]azanium
CID 42149432
propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072273

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide?
The IUPAC name of 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide (CID 2072259) is 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide.
What is the SMILES notation for 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide?
The canonical SMILES for 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide is Cc1cc(OCCCC(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1C(C)C.
What is the InChIKey of 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide?
The InChIKey is XCTYDZTZGRGAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-20(2)26-16-15-25(18-21(26)3)30-17-7-10-27(29)28-23-11-13-24(14-12-23)31-19-22-8-5-4-6-9-22/h4-6,8-9,11-16,18,20H,7,10,17,19H2,1-3H3,(H,28,29).
What are the key properties of 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide?
4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide has a molecular weight of 417.55 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide is sourced from PubChem (CID 2072259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).