4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one

C20H29ClN2O5 — CID 108547056

IUPAC4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCOCCOCC(=O)N1CCCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O5/c1-26-14-15-27-16-20(25)23-10-5-9-22(11-12-23)19(24)8-4-13-28-18-7-3-2-6-17(18)21/h2-3,6-7H,4-5,8-16H2,1H3
InChIKeyOSBVHVWVCSUBNC-UHFFFAOYSA-N
MW412.91 g/mol
LogP2.22
Rot. Bonds10

About 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one

4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108547056) has the molecular formula C20H29ClN2O5 and a molecular weight of 412.91 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID108547056
Molecular FormulaC20H29ClN2O5
Molecular Weight412.91 g/mol
Exact Mass412.18
IUPAC Name4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCOCCOCC(=O)N1CCCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O5/c1-26-14-15-27-16-20(25)23-10-5-9-22(11-12-23)19(24)8-4-13-28-18-7-3-2-6-17(18)21/h2-3,6-7H,4-5,8-16H2,1H3
InChIKeyOSBVHVWVCSUBNC-UHFFFAOYSA-N
XLogP2.22
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
CID 60619102
4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547059
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 108547755
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108548062
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119520913
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565449

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one (CID 108547056) is 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one is COCCOCC(=O)N1CCCN(C(=O)CCCOc2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is OSBVHVWVCSUBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O5/c1-26-14-15-27-16-20(25)23-10-5-9-22(11-12-23)19(24)8-4-13-28-18-7-3-2-6-17(18)21/h2-3,6-7H,4-5,8-16H2,1H3.
What are the key properties of 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one?
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 412.91 g/mol, XLogP of 2.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108547056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).