2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile

C19H28N4O2 — CID 4555474

IUPAC2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile
SMILESN#CC(C#N)(CC(=O)N1CCCCCC1)CC(=O)N1CCCCCC1
InChIInChI=1S/C19H28N4O2/c20-15-19(16-21,13-17(24)22-9-5-1-2-6-10-22)14-18(25)23-11-7-3-4-8-12-23/h1-14H2
InChIKeySFEWJWXGAKVHBR-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.61
Rot. Bonds4

About 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile

2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile (PubChem CID 4555474) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile.

Molecular Properties

Compound Name2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile
PubChem CID4555474
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile
SMILESN#CC(C#N)(CC(=O)N1CCCCCC1)CC(=O)N1CCCCCC1
InChIInChI=1S/C19H28N4O2/c20-15-19(16-21,13-17(24)22-9-5-1-2-6-10-22)14-18(25)23-11-7-3-4-8-12-23/h1-14H2
InChIKeySFEWJWXGAKVHBR-UHFFFAOYSA-N
XLogP2.61
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
2-amino-1-piperidin-1-ylethanone;methanol
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4-hydroxy-3,3-dimethyl-1-pyrrolidin-1-ylbutan-1-one
CID 178086217
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(azepan-1-yl)propan-1-one
CID 3613534
2-cyano-2-ethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 113406233
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
1,12-bis(azonan-1-yl)dodecane-1,12-dione
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CID 82111325

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile?
The IUPAC name of 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile (CID 4555474) is 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile.
What is the SMILES notation for 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile?
The canonical SMILES for 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile is N#CC(C#N)(CC(=O)N1CCCCCC1)CC(=O)N1CCCCCC1.
What is the InChIKey of 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile?
The InChIKey is SFEWJWXGAKVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c20-15-19(16-21,13-17(24)22-9-5-1-2-6-10-22)14-18(25)23-11-7-3-4-8-12-23/h1-14H2.
What are the key properties of 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile?
2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile has a molecular weight of 344.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile is sourced from PubChem (CID 4555474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).