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

C24H29ClN2O3 — CID 108547054

IUPAC4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1ccc(C(=O)N2CCCN(C(=O)CCCOc3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C24H29ClN2O3/c1-18-10-11-20(17-19(18)2)24(29)27-13-6-12-26(14-15-27)23(28)9-5-16-30-22-8-4-3-7-21(22)25/h3-4,7-8,10-11,17H,5-6,9,12-16H2,1-2H3
InChIKeyZYPURPZFXFQVRJ-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.49
Rot. Bonds6

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

4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108547054) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108547054
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1ccc(C(=O)N2CCCN(C(=O)CCCOc3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C24H29ClN2O3/c1-18-10-11-20(17-19(18)2)24(29)27-13-6-12-26(14-15-27)23(28)9-5-16-30-22-8-4-3-7-21(22)25/h3-4,7-8,10-11,17H,5-6,9,12-16H2,1-2H3
InChIKeyZYPURPZFXFQVRJ-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.49
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-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547059
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide
CID 108536264
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929561
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
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547102
2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
CID 60619102
1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 135088684

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 108547054) is 4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is Cc1ccc(C(=O)N2CCCN(C(=O)CCCOc3ccccc3Cl)CC2)cc1C.
What is the InChIKey of 4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is ZYPURPZFXFQVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-18-10-11-20(17-19(18)2)24(29)27-13-6-12-26(14-15-27)23(28)9-5-16-30-22-8-4-3-7-21(22)25/h3-4,7-8,10-11,17H,5-6,9,12-16H2,1-2H3.
What are the key properties of 4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 428.96 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108547054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).