2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone

C16H24N2O — CID 62036993

IUPAC2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN2CCCNCC2)c(C)c1
InChIInChI=1S/C16H24N2O/c1-12-9-13(2)16(14(3)10-12)15(19)11-18-7-4-5-17-6-8-18/h9-10,17H,4-8,11H2,1-3H3
InChIKeyIOHUNRJJSYNSOD-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.09
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone

2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 62036993) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID62036993
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN2CCCNCC2)c(C)c1
InChIInChI=1S/C16H24N2O/c1-12-9-13(2)16(14(3)10-12)15(19)11-18-7-4-5-17-6-8-18/h9-10,17H,4-8,11H2,1-3H3
InChIKeyIOHUNRJJSYNSOD-UHFFFAOYSA-N
XLogP2.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 43219868
1-(4-ethoxy-2,6-dimethylphenyl)-2-piperazin-1-ylethanone
CID 82266551
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 107405306
N-(2-chloro-4,6-dimethylphenyl)-2-(1,4-diazepan-1-yl)acetamide;hydrochloride
CID 119906736
4-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]piperazine-1-carbaldehyde
CID 94283320
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115560594
2-(1,4-diazepan-1-yl)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 62839015
1-(2-methylnaphthalen-1-yl)-2-piperazin-1-ylethanone
CID 82263116
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 81356922
2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 60710450
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
1-(4-ethoxy-2,6-dimethylphenyl)-2-piperidin-1-ylethanone
CID 82053135

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (CID 62036993) is 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CN2CCCNCC2)c(C)c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is IOHUNRJJSYNSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-9-13(2)16(14(3)10-12)15(19)11-18-7-4-5-17-6-8-18/h9-10,17H,4-8,11H2,1-3H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 260.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 62036993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).