1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

C22H28N2O4 — CID 108544727

IUPAC1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H28N2O4/c1-16(2)18-7-9-19(10-8-18)28-17(3)21(25)23-11-5-12-24(14-13-23)22(26)20-6-4-15-27-20/h4,6-10,15-17H,5,11-14H2,1-3H3
InChIKeyGEHOBNUZEYHHMA-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.55
Rot. Bonds5

About 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (PubChem CID 108544727) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
PubChem CID108544727
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H28N2O4/c1-16(2)18-7-9-19(10-8-18)28-17(3)21(25)23-11-5-12-24(14-13-23)22(26)20-6-4-15-27-20/h4,6-10,15-17H,5,11-14H2,1-3H3
InChIKeyGEHOBNUZEYHHMA-UHFFFAOYSA-N
XLogP3.55
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 51913759
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-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
(2R)-2-(2-chlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 38909009
2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546838
2-(2,3-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249638
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108546808
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534785
2-(2,4-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 3158299

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (CID 108544727) is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(furan-2-carbonyl)-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)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The InChIKey is GEHOBNUZEYHHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16(2)18-7-9-19(10-8-18)28-17(3)21(25)23-11-5-12-24(14-13-23)22(26)20-6-4-15-27-20/h4,6-10,15-17H,5,11-14H2,1-3H3.
What are the key properties of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one has a molecular weight of 384.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 108544727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).