1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone

C24H30N2O3 — CID 108544009

IUPAC1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone
SMILESCCCc1ccc(OCC(=O)N2CCCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-3-5-20-8-12-22(13-9-20)29-18-23(27)25-14-4-15-26(17-16-25)24(28)21-10-6-19(2)7-11-21/h6-13H,3-5,14-18H2,1-2H3
InChIKeyHHQNSIZMBIONCJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.70
Rot. Bonds6

About 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone (PubChem CID 108544009) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone
PubChem CID108544009
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone
SMILESCCCc1ccc(OCC(=O)N2CCCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-3-5-20-8-12-22(13-9-20)29-18-23(27)25-14-4-15-26(17-16-25)24(28)21-10-6-19(2)7-11-21/h6-13H,3-5,14-18H2,1-2H3
InChIKeyHHQNSIZMBIONCJ-UHFFFAOYSA-N
XLogP3.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108533580
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535113
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108534117
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535900
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535906
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
2-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108535883
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804
3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546674
methyl 4-[2-(4-propylphenoxy)acetyl]piperazine-1-carboxylate
CID 108568845
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone?
The IUPAC name of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone (CID 108544009) is 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone is CCCc1ccc(OCC(=O)N2CCCN(C(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone?
The InChIKey is HHQNSIZMBIONCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-5-20-8-12-22(13-9-20)29-18-23(27)25-14-4-15-26(17-16-25)24(28)21-10-6-19(2)7-11-21/h6-13H,3-5,14-18H2,1-2H3.
What are the key properties of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone?
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone has a molecular weight of 394.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone is sourced from PubChem (CID 108544009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).