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

C27H36N2O4 — CID 4981285

IUPAC2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3ccc(CC)cc3)CC2)cc1
InChIInChI=1S/C27H36N2O4/c1-5-22-8-12-24(13-9-22)32-20(3)26(30)28-16-7-17-29(19-18-28)27(31)21(4)33-25-14-10-23(6-2)11-15-25/h8-15,20-21H,5-7,16-19H2,1-4H3
InChIKeyNACFRSYMPLRLMT-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.11
Rot. Bonds8

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

2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 4981285) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID4981285
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3ccc(CC)cc3)CC2)cc1
InChIInChI=1S/C27H36N2O4/c1-5-22-8-12-24(13-9-22)32-20(3)26(30)28-16-7-17-29(19-18-28)27(31)21(4)33-25-14-10-23(6-2)11-15-25/h8-15,20-21H,5-7,16-19H2,1-4H3
InChIKeyNACFRSYMPLRLMT-UHFFFAOYSA-N
XLogP4.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 146086073
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
2-(4-ethylphenoxy)-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 111434630
1-[2-(4-ethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793784
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 119796851
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796866
2-[4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43276881
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43504093

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (CID 4981285) is 2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is CCc1ccc(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3ccc(CC)cc3)CC2)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is NACFRSYMPLRLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-5-22-8-12-24(13-9-22)32-20(3)26(30)28-16-7-17-29(19-18-28)27(31)21(4)33-25-14-10-23(6-2)11-15-25/h8-15,20-21H,5-7,16-19H2,1-4H3.
What are the key properties of 2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 452.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 4981285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).