2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide

C42H52N2O4 — CID 23013474

IUPAC2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide
SMILESCCC(Oc1ccccc1C(C)CC)C(=O)Nc1ccc(-c2ccc(NC(=O)C(CC)Oc3ccccc3C(C)CC)c(C)c2)cc1C
InChIInChI=1S/C42H52N2O4/c1-9-27(5)33-17-13-15-19-39(33)47-37(11-3)41(45)43-35-23-21-31(25-29(35)7)32-22-24-36(30(8)26-32)44-42(46)38(12-4)48-40-20-16-14-18-34(40)28(6)10-2/h13-28,37-38H,9-12H2,1-8H3,(H,43,45)(H,44,46)
InChIKeyYKHIBSADYALIIQ-UHFFFAOYSA-N
MW648.89 g/mol
LogP10.59
Rot. Bonds15

About 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide

2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide (PubChem CID 23013474) has the molecular formula C42H52N2O4 and a molecular weight of 648.89 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide.

Molecular Properties

Compound Name2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide
PubChem CID23013474
Molecular FormulaC42H52N2O4
Molecular Weight648.89 g/mol
Exact Mass648.39
IUPAC Name2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide
SMILESCCC(Oc1ccccc1C(C)CC)C(=O)Nc1ccc(-c2ccc(NC(=O)C(CC)Oc3ccccc3C(C)CC)c(C)c2)cc1C
InChIInChI=1S/C42H52N2O4/c1-9-27(5)33-17-13-15-19-39(33)47-37(11-3)41(45)43-35-23-21-31(25-29(35)7)32-22-24-36(30(8)26-32)44-42(46)38(12-4)48-40-20-16-14-18-34(40)28(6)10-2/h13-28,37-38H,9-12H2,1-8H3,(H,43,45)(H,44,46)
InChIKeyYKHIBSADYALIIQ-UHFFFAOYSA-N
XLogP10.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-butan-2-ylphenoxy)-N-(2-methoxyphenyl)butanamide
CID 17150650
2-(2-butan-2-ylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 17150580
N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide
CID 23010621
N-(4-amino-2-methylphenyl)-2-(2-butan-2-ylphenoxy)propanamide
CID 46735872
2-(2-butan-2-ylphenoxy)-N-(2,3-dichlorophenyl)butanamide
CID 17150644
N-(4-aminophenyl)-2-(2-butan-2-ylphenoxy)butanamide
CID 46735880
2-(2-methylphenoxy)-N-[2-[2-(2-methylphenoxy)butanoylamino]phenyl]butanamide
CID 4932214
(2R)-N-(4-iodo-2-methylphenyl)-2-(2-methylphenoxy)butanamide
CID 30396590
(2R)-2-(2-chlorophenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 30396975
4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid
CID 54855905
2-(2-butan-2-ylphenoxy)-N-(4-nitrophenyl)butanamide
CID 17150622
2-(2-butan-2-ylphenoxy)-N-(3-nitrophenyl)butanamide
CID 17150578

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide?
The IUPAC name of 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide (CID 23013474) is 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide.
What is the SMILES notation for 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide?
The canonical SMILES for 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide is CCC(Oc1ccccc1C(C)CC)C(=O)Nc1ccc(-c2ccc(NC(=O)C(CC)Oc3ccccc3C(C)CC)c(C)c2)cc1C.
What is the InChIKey of 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide?
The InChIKey is YKHIBSADYALIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O4/c1-9-27(5)33-17-13-15-19-39(33)47-37(11-3)41(45)43-35-23-21-31(25-29(35)7)32-22-24-36(30(8)26-32)44-42(46)38(12-4)48-40-20-16-14-18-34(40)28(6)10-2/h13-28,37-38H,9-12H2,1-8H3,(H,43,45)(H,44,46).
What are the key properties of 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide?
2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide has a molecular weight of 648.89 g/mol, XLogP of 10.59, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide is sourced from PubChem (CID 23013474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).