1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one

C18H26N2O3 — CID 134035369

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCOc2ccc(C)cc2C)CC1
InChIInChI=1S/C18H26N2O3/c1-14-5-6-17(15(2)13-14)23-12-7-18(22)20-9-4-8-19(10-11-20)16(3)21/h5-6,13H,4,7-12H2,1-3H3
InChIKeyCLMFPLWTVXWLHH-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.15
Rot. Bonds4

About 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one (PubChem CID 134035369) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
PubChem CID134035369
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCOc2ccc(C)cc2C)CC1
InChIInChI=1S/C18H26N2O3/c1-14-5-6-17(15(2)13-14)23-12-7-18(22)20-9-4-8-19(10-11-20)16(3)21/h5-6,13H,4,7-12H2,1-3H3
InChIKeyCLMFPLWTVXWLHH-UHFFFAOYSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62897014
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119519131
3-(2,4-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124594599
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824
3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545443
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
3-(2,4-dimethylphenoxy)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]propan-1-one
CID 78851712
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120817690
3-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 86927635

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one (CID 134035369) is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one is CC(=O)N1CCCN(C(=O)CCOc2ccc(C)cc2C)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one?
The InChIKey is CLMFPLWTVXWLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14-5-6-17(15(2)13-14)23-12-7-18(22)20-9-4-8-19(10-11-20)16(3)21/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one has a molecular weight of 318.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one is sourced from PubChem (CID 134035369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).