1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone

C15H22N2O — CID 70827633

IUPAC1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCCc1ccc(N2CCCN(C(C)=O)CC2)cc1
InChIInChI=1S/C15H22N2O/c1-3-14-5-7-15(8-6-14)17-10-4-9-16(11-12-17)13(2)18/h5-8H,3-4,9-12H2,1-2H3
InChIKeySXVOZDGMHFOWMY-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.31
Rot. Bonds2

About 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70827633) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID70827633
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCCc1ccc(N2CCCN(C(C)=O)CC2)cc1
InChIInChI=1S/C15H22N2O/c1-3-14-5-7-15(8-6-14)17-10-4-9-16(11-12-17)13(2)18/h5-8H,3-4,9-12H2,1-2H3
InChIKeySXVOZDGMHFOWMY-UHFFFAOYSA-N
XLogP2.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 43280986
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone
CID 169353091
4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid
CID 90897710
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
CID 62135554
4-(4-ethylphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104075
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide
CID 168521277
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone (CID 70827633) is 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone is CCc1ccc(N2CCCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is SXVOZDGMHFOWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-14-5-7-15(8-6-14)17-10-4-9-16(11-12-17)13(2)18/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 246.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70827633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).