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

C23H29N3O3 — CID 108546838

IUPAC2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C23H29N3O3/c1-17(2)19-8-10-20(11-9-19)29-18(3)22(27)25-13-6-14-26(16-15-25)23(28)21-7-4-5-12-24-21/h4-5,7-12,17-18H,6,13-16H2,1-3H3
InChIKeyCNHKZRAOEAYHPA-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.35
Rot. Bonds5

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

2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108546838) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108546838
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C23H29N3O3/c1-17(2)19-8-10-20(11-9-19)29-18(3)22(27)25-13-6-14-26(16-15-25)23(28)21-7-4-5-12-24-21/h4-5,7-12,17-18H,6,13-16H2,1-3H3
InChIKeyCNHKZRAOEAYHPA-UHFFFAOYSA-N
XLogP3.35
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546749
2-(4-propan-2-ylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108536055
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
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42562844
2-(2-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108535794
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108546808
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-hydroxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534785
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544727
2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108545528

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 108546838) is 2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of 2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CNHKZRAOEAYHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17(2)19-8-10-20(11-9-19)29-18(3)22(27)25-13-6-14-26(16-15-25)23(28)21-7-4-5-12-24-21/h4-5,7-12,17-18H,6,13-16H2,1-3H3.
What are the key properties of 2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 395.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108546838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).