4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one

C18H25ClN2O4 — CID 108536281

IUPAC4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
SMILESCOCCC(=O)N1CCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2O4/c1-24-14-8-18(23)21-11-9-20(10-12-21)17(22)7-4-13-25-16-6-3-2-5-15(16)19/h2-3,5-6H,4,7-14H2,1H3
InChIKeyUTJLYPXKUDQFCX-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.21
Rot. Bonds8

About 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one

4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one (PubChem CID 108536281) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
PubChem CID108536281
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
SMILESCOCCC(=O)N1CCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2O4/c1-24-14-8-18(23)21-11-9-20(10-12-21)17(22)7-4-13-25-16-6-3-2-5-15(16)19/h2-3,5-6H,4,7-14H2,1H3
InChIKeyUTJLYPXKUDQFCX-UHFFFAOYSA-N
XLogP2.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119520913
2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
CID 60619102
3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108536272
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
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
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565449
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one (CID 108536281) is 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one is COCCC(=O)N1CCN(C(=O)CCCOc2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one?
The InChIKey is UTJLYPXKUDQFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-24-14-8-18(23)21-11-9-20(10-12-21)17(22)7-4-13-25-16-6-3-2-5-15(16)19/h2-3,5-6H,4,7-14H2,1H3.
What are the key properties of 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one?
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one has a molecular weight of 368.86 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108536281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).