2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

C22H25ClN2O4 — CID 108544923

IUPAC2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H25ClN2O4/c1-16(29-19-9-7-18(23)8-10-19)21(26)24-11-4-12-25(14-13-24)22(27)17-5-3-6-20(15-17)28-2/h3,5-10,15-16H,4,11-14H2,1-2H3
InChIKeyPKRFELOTPBSYHK-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.49
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108544923) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108544923
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H25ClN2O4/c1-16(29-19-9-7-18(23)8-10-19)21(26)24-11-4-12-25(14-13-24)22(27)17-5-3-6-20(15-17)28-2/h3,5-10,15-16H,4,11-14H2,1-2H3
InChIKeyPKRFELOTPBSYHK-UHFFFAOYSA-N
XLogP3.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108535959
2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 55573903
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 55829646
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544951
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546749

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 108544923) is 2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is COc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is PKRFELOTPBSYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-16(29-19-9-7-18(23)8-10-19)21(26)24-11-4-12-25(14-13-24)22(27)17-5-3-6-20(15-17)28-2/h3,5-10,15-16H,4,11-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 416.91 g/mol, XLogP of 3.49, 5 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-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108544923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).