3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one

C16H24N2O — CID 62611633

IUPAC3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CCCN(C)CC2)cc1
InChIInChI=1S/C16H24N2O/c1-14-4-6-15(7-5-14)16(19)8-11-18-10-3-9-17(2)12-13-18/h4-7H,3,8-13H2,1-2H3
InChIKeyIYQUMHYGKFQJEF-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.21
Rot. Bonds4

About 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one

3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one (PubChem CID 62611633) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
PubChem CID62611633
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CCCN(C)CC2)cc1
InChIInChI=1S/C16H24N2O/c1-14-4-6-15(7-5-14)16(19)8-11-18-10-3-9-17(2)12-13-18/h4-7H,3,8-13H2,1-2H3
InChIKeyIYQUMHYGKFQJEF-UHFFFAOYSA-N
XLogP2.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
1-(4-methylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 62612643
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 62612666
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(4-methylphenyl)-3-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63634955
3-(4-ethylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62613813
2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid
CID 82052169
3-(4-ethyl-4-methylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 63160197
3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 62972993
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one (CID 62611633) is 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CCN2CCCN(C)CC2)cc1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is IYQUMHYGKFQJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-14-4-6-15(7-5-14)16(19)8-11-18-10-3-9-17(2)12-13-18/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one?
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 62611633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).