1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

C26H40N2O3 — CID 108546821

IUPAC1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C26H40N2O3/c1-20(2)23-11-13-24(14-12-23)31-21(3)26(30)28-17-7-16-27(18-19-28)25(29)15-10-22-8-5-4-6-9-22/h11-14,20-22H,4-10,15-19H2,1-3H3
InChIKeyIPGULVWPRPXDKA-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.00
Rot. Bonds7

About 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (PubChem CID 108546821) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
PubChem CID108546821
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C26H40N2O3/c1-20(2)23-11-13-24(14-12-23)31-21(3)26(30)28-17-7-16-27(18-19-28)25(29)15-10-22-8-5-4-6-9-22/h11-14,20-22H,4-10,15-19H2,1-3H3
InChIKeyIPGULVWPRPXDKA-UHFFFAOYSA-N
XLogP5.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108546840
4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 134020958
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536062
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544454
2-ethyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]butan-1-one
CID 108536039
1-[4-(2-phenylacetyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534738
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (CID 108546821) is 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is CC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The InChIKey is IPGULVWPRPXDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-20(2)23-11-13-24(14-12-23)31-21(3)26(30)28-17-7-16-27(18-19-28)25(29)15-10-22-8-5-4-6-9-22/h11-14,20-22H,4-10,15-19H2,1-3H3.
What are the key properties of 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one has a molecular weight of 428.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 108546821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).