1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one

C22H24Cl2N2O3 — CID 108545192

IUPAC1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N2O3/c23-18-7-3-6-17(16-18)22(28)26-12-5-11-25(13-14-26)21(27)10-4-15-29-20-9-2-1-8-19(20)24/h1-3,6-9,16H,4-5,10-15H2
InChIKeyIIYUNHCHCYLZOZ-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.53
Rot. Bonds6

About 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one

1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one (PubChem CID 108545192) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
PubChem CID108545192
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N2O3/c23-18-7-3-6-17(16-18)22(28)26-12-5-11-25(13-14-26)21(27)10-4-15-29-20-9-2-1-8-19(20)24/h1-3,6-9,16H,4-5,10-15H2
InChIKeyIIYUNHCHCYLZOZ-UHFFFAOYSA-N
XLogP4.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.53
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

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
N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide
CID 108536264
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 78845795
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119747837
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
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557
2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
CID 60619102
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one?
The IUPAC name of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one (CID 108545192) is 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one is O=C(CCCOc1ccccc1Cl)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one?
The InChIKey is IIYUNHCHCYLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c23-18-7-3-6-17(16-18)22(28)26-12-5-11-25(13-14-26)21(27)10-4-15-29-20-9-2-1-8-19(20)24/h1-3,6-9,16H,4-5,10-15H2.
What are the key properties of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one?
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one has a molecular weight of 435.35 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one is sourced from PubChem (CID 108545192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).