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

C20H22ClN3O3 — CID 108546749

IUPAC2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-15(27-17-8-6-16(21)7-9-17)19(25)23-11-4-12-24(14-13-23)20(26)18-5-2-3-10-22-18/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyKMYHQSACDHOMIV-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.88
Rot. Bonds4

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

2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108546749) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108546749
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-15(27-17-8-6-16(21)7-9-17)19(25)23-11-4-12-24(14-13-23)20(26)18-5-2-3-10-22-18/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyKMYHQSACDHOMIV-UHFFFAOYSA-N
XLogP2.88
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546838
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51143811
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
2-(2-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108535794
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756
2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108545528
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544923
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
2-(4-propan-2-ylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108536055
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108545500
2-(4-chlorophenoxy)-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108535959

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 108546749) is 2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CC(Oc1ccc(Cl)cc1)C(=O)N1CCCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is KMYHQSACDHOMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-15(27-17-8-6-16(21)7-9-17)19(25)23-11-4-12-24(14-13-23)20(26)18-5-2-3-10-22-18/h2-3,5-10,15H,4,11-14H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 387.87 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108546749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).