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

C21H32N2O3 — CID 108546843

IUPAC2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-15(2)18-7-9-19(10-8-18)26-17(5)21(25)23-12-6-11-22(13-14-23)20(24)16(3)4/h7-10,15-17H,6,11-14H2,1-5H3
InChIKeyCVKSIXXHMOHDCH-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.29
Rot. Bonds5

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

2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108546843) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID108546843
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-15(2)18-7-9-19(10-8-18)26-17(5)21(25)23-12-6-11-22(13-14-23)20(24)16(3)4/h7-10,15-17H,6,11-14H2,1-5H3
InChIKeyCVKSIXXHMOHDCH-UHFFFAOYSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108546840
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544454
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
2-ethyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]butan-1-one
CID 108536039
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544727
2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546838
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536062
1-[4-(2-phenylacetyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534738

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (CID 108546843) is 2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is CC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CVKSIXXHMOHDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(2)18-7-9-19(10-8-18)26-17(5)21(25)23-12-6-11-22(13-14-23)20(24)16(3)4/h7-10,15-17H,6,11-14H2,1-5H3.
What are the key properties of 2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108546843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).