1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

C24H29ClN2O3 — CID 108544785

IUPAC1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN2O3/c1-17(2)19-7-11-22(12-8-19)30-18(3)23(28)26-13-4-14-27(16-15-26)24(29)20-5-9-21(25)10-6-20/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyHXNLLPMFXFWMIL-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.61
Rot. Bonds5

About 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (PubChem CID 108544785) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
PubChem CID108544785
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN2O3/c1-17(2)19-7-11-22(12-8-19)30-18(3)23(28)26-13-4-14-27(16-15-26)24(29)20-5-9-21(25)10-6-20/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyHXNLLPMFXFWMIL-UHFFFAOYSA-N
XLogP4.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108533738
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544923
2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 167930593
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544727
N-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 108565214
2-(4-chlorophenoxy)-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108535959
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (CID 108544785) is 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is CC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The InChIKey is HXNLLPMFXFWMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-17(2)19-7-11-22(12-8-19)30-18(3)23(28)26-13-4-14-27(16-15-26)24(29)20-5-9-21(25)10-6-20/h5-12,17-18H,4,13-16H2,1-3H3.
What are the key properties of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one has a molecular weight of 428.96 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 108544785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).