3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile

C20H28N2O3 — CID 86965897

IUPAC3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCC(C)CCC1C(C)C
InChIInChI=1S/C20H28N2O3/c1-14(2)17-7-5-15(3)9-10-22(17)20(23)13-25-18-8-6-16(12-21)11-19(18)24-4/h6,8,11,14-15,17H,5,7,9-10,13H2,1-4H3
InChIKeyIJYIHOGUJLXDQY-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.62
Rot. Bonds5

About 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile

3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile (PubChem CID 86965897) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile
PubChem CID86965897
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCC(C)CCC1C(C)C
InChIInChI=1S/C20H28N2O3/c1-14(2)17-7-5-15(3)9-10-22(17)20(23)13-25-18-8-6-16(12-21)11-19(18)24-4/h6,8,11,14-15,17H,5,7,9-10,13H2,1-4H3
InChIKeyIJYIHOGUJLXDQY-UHFFFAOYSA-N
XLogP3.62
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 136546599
4-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 94103263
4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 56796156
4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 97256345
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
CID 51074220
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 30798448
(2R)-2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 95164217
2-(4-cyano-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 2559188
4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 18147688

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile (CID 86965897) is 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile is COc1cc(C#N)ccc1OCC(=O)N1CCC(C)CCC1C(C)C.
What is the InChIKey of 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is IJYIHOGUJLXDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(2)17-7-5-15(3)9-10-22(17)20(23)13-25-18-8-6-16(12-21)11-19(18)24-4/h6,8,11,14-15,17H,5,7,9-10,13H2,1-4H3.
What are the key properties of 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile?
3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 344.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 86965897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).