2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one

C31H44N2O4 — CID 17046898

IUPAC2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H44N2O4/c1-22(36-26-14-10-24(11-15-26)30(3,4)5)28(34)32-18-9-19-33(21-20-32)29(35)23(2)37-27-16-12-25(13-17-27)31(6,7)8/h10-17,22-23H,9,18-21H2,1-8H3
InChIKeyHOIRKCATWBOUFD-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.58
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one

2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 17046898) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID17046898
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Name2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H44N2O4/c1-22(36-26-14-10-24(11-15-26)30(3,4)5)28(34)32-18-9-19-33(21-20-32)29(35)23(2)37-27-16-12-25(13-17-27)31(6,7)8/h10-17,22-23H,9,18-21H2,1-8H3
InChIKeyHOIRKCATWBOUFD-UHFFFAOYSA-N
XLogP5.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108545543
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534667
(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 7428494
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843
2-[4-[2-(4-tert-butylphenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78801387
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
(2R)-2-(4-tert-butylphenoxy)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 6554590

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (CID 17046898) is 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is HOIRKCATWBOUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-22(36-26-14-10-24(11-15-26)30(3,4)5)28(34)32-18-9-19-33(21-20-32)29(35)23(2)37-27-16-12-25(13-17-27)31(6,7)8/h10-17,22-23H,9,18-21H2,1-8H3.
What are the key properties of 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 508.70 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 17046898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).