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

C35H36N2O4 — CID 4981282

IUPAC2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H36N2O4/c1-26(40-32-18-14-30(15-19-32)28-10-5-3-6-11-28)34(38)36-22-9-23-37(25-24-36)35(39)27(2)41-33-20-16-31(17-21-33)29-12-7-4-8-13-29/h3-8,10-21,26-27H,9,22-25H2,1-2H3
InChIKeyRITQLHJKYRFQMH-UHFFFAOYSA-N
MW548.68 g/mol
LogP6.32
Rot. Bonds8

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

2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 4981282) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID4981282
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Name2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H36N2O4/c1-26(40-32-18-14-30(15-19-32)28-10-5-3-6-11-28)34(38)36-22-9-23-37(25-24-36)35(39)27(2)41-33-20-16-31(17-21-33)29-12-7-4-8-13-29/h3-8,10-21,26-27H,9,22-25H2,1-2H3
InChIKeyRITQLHJKYRFQMH-UHFFFAOYSA-N
XLogP6.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-1-morpholin-4-yl-2-(4-phenylphenoxy)propan-1-one
CID 734825
1-(4-hydroxypiperidin-1-yl)-2-(4-phenylphenoxy)propan-1-one
CID 110888002
1-morpholin-4-yl-2-[4-[2-(4-phenylphenoxy)propanoyl]piperazin-1-yl]ethane-1,2-dione
CID 55607691
1-(4-aminopiperidin-1-yl)-2-(4-phenylphenoxy)propan-1-one
CID 119376748
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
1-[4-(methylamino)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one;hydrochloride
CID 119563868
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55606778

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (CID 4981282) is 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RITQLHJKYRFQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-26(40-32-18-14-30(15-19-32)28-10-5-3-6-11-28)34(38)36-22-9-23-37(25-24-36)35(39)27(2)41-33-20-16-31(17-21-33)29-12-7-4-8-13-29/h3-8,10-21,26-27H,9,22-25H2,1-2H3.
What are the key properties of 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 548.68 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 4981282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).