1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C20H29ClN2O3 — CID 108547062

IUPAC1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O3/c1-20(2,3)19(25)23-12-7-11-22(13-14-23)18(24)10-6-15-26-17-9-5-4-8-16(17)21/h4-5,8-9H,6-7,10-15H2,1-3H3
InChIKeyXPUSWVYSIWKXBQ-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.61
Rot. Bonds5

About 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 108547062) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID108547062
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O3/c1-20(2,3)19(25)23-12-7-11-22(13-14-23)18(24)10-6-15-26-17-9-5-4-8-16(17)21/h4-5,8-9H,6-7,10-15H2,1-3H3
InChIKeyXPUSWVYSIWKXBQ-UHFFFAOYSA-N
XLogP3.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110366169
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
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
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
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565449

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 108547062) is 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCN(C(=O)CCCOc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is XPUSWVYSIWKXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-20(2,3)19(25)23-12-7-11-22(13-14-23)18(24)10-6-15-26-17-9-5-4-8-16(17)21/h4-5,8-9H,6-7,10-15H2,1-3H3.
What are the key properties of 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 380.92 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 108547062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).