(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C16H23NO4 — CID 107406157

IUPAC(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(C)(O)CC2)cc1OC
InChIInChI=1S/C16H23NO4/c1-16(19)7-4-9-17(10-8-16)15(18)12-5-6-13(20-2)14(11-12)21-3/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyAQGQPBJMKVGTKH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.08
Rot. Bonds3

About (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107406157) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107406157
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(C)(O)CC2)cc1OC
InChIInChI=1S/C16H23NO4/c1-16(19)7-4-9-17(10-8-16)15(18)12-5-6-13(20-2)14(11-12)21-3/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyAQGQPBJMKVGTKH-UHFFFAOYSA-N
XLogP2.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
(4-hydroxy-4-methylazepan-1-yl)-(2-methoxyphenyl)methanone
CID 107406615
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362
(3,4-dimethoxyphenyl)-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 16668120
(3,5-dimethoxy-4-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875036
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107406157) is (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is COc1ccc(C(=O)N2CCCC(C)(O)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is AQGQPBJMKVGTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(19)7-4-9-17(10-8-16)15(18)12-5-6-13(20-2)14(11-12)21-3/h5-6,11,19H,4,7-10H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 293.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107406157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).