(2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone

C15H22N2O2 — CID 82246402

IUPAC(2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCNCC2(C)C)cc1
InChIInChI=1S/C15H22N2O2/c1-15(2)11-16-9-4-10-17(15)14(18)12-5-7-13(19-3)8-6-12/h5-8,16H,4,9-11H2,1-3H3
InChIKeySBBBYHRQSZKJQA-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.91
Rot. Bonds2

About (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone

(2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone (PubChem CID 82246402) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone
PubChem CID82246402
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCNCC2(C)C)cc1
InChIInChI=1S/C15H22N2O2/c1-15(2)11-16-9-4-10-17(15)14(18)12-5-7-13(19-3)8-6-12/h5-8,16H,4,9-11H2,1-3H3
InChIKeySBBBYHRQSZKJQA-UHFFFAOYSA-N
XLogP1.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone
CID 82247007
(2,2-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 65462539
1-(4-methoxybenzoyl)-2,2-dimethylpiperidin-3-one
CID 115269266
(2,2-dimethylpiperazin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 65461530
4-(4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863757
(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone
CID 82242304
2,3-dihydro-1,4-benzodioxin-6-yl-(2,2-dimethylpiperazin-1-yl)methanone
CID 65462739
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
1,3-dihydro-2-benzofuran-5-yl-(2,2-dimethylpiperazin-1-yl)methanone
CID 65463334
(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
CID 82244652
3-(2,2-dimethylpiperazine-1-carbonyl)benzamide
CID 65462532

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone (CID 82246402) is (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCNCC2(C)C)cc1.
What is the InChIKey of (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone?
The InChIKey is SBBBYHRQSZKJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)11-16-9-4-10-17(15)14(18)12-5-7-13(19-3)8-6-12/h5-8,16H,4,9-11H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone?
(2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone has a molecular weight of 262.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 82246402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).