2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone

C17H26N2O — CID 43228365

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CN2CCCN(C)CC2)cc1
InChIInChI=1S/C17H26N2O/c1-14(2)15-5-7-16(8-6-15)17(20)13-19-10-4-9-18(3)11-12-19/h5-8,14H,4,9-13H2,1-3H3
InChIKeyWRSMMOPBHJWDRN-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.63
Rot. Bonds4

About 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone

2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 43228365) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone
PubChem CID43228365
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CN2CCCN(C)CC2)cc1
InChIInChI=1S/C17H26N2O/c1-14(2)15-5-7-16(8-6-15)17(20)13-19-10-4-9-18(3)11-12-19/h5-8,14H,4,9-13H2,1-3H3
InChIKeyWRSMMOPBHJWDRN-UHFFFAOYSA-N
XLogP2.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-ylphenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103499002
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-(4-propan-2-ylphenyl)ethanone
CID 110366829
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
2-(4-ethylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 63567700
2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]propanamide
CID 110314912
2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone
CID 43794788
1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110366862
4-piperidin-1-yl-1-(4-propan-2-ylphenyl)butan-1-one
CID 70436740
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 62023323
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 14852210
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62611633

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone (CID 43228365) is 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(C(=O)CN2CCCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is WRSMMOPBHJWDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14(2)15-5-7-16(8-6-15)17(20)13-19-10-4-9-18(3)11-12-19/h5-8,14H,4,9-13H2,1-3H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 274.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 43228365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).