4,4-bis(piperidine-1-carbonyl)heptanedinitrile

C19H28N4O2 — CID 13163901

IUPAC4,4-bis(piperidine-1-carbonyl)heptanedinitrile
SMILESN#CCCC(CCC#N)(C(=O)N1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C19H28N4O2/c20-11-7-9-19(10-8-12-21,17(24)22-13-3-1-4-14-22)18(25)23-15-5-2-6-16-23/h1-10,13-16H2
InChIKeyVVUISOMDSOFZKI-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.61
Rot. Bonds6

About 4,4-bis(piperidine-1-carbonyl)heptanedinitrile

4,4-bis(piperidine-1-carbonyl)heptanedinitrile (PubChem CID 13163901) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4,4-bis(piperidine-1-carbonyl)heptanedinitrile.

Molecular Properties

Compound Name4,4-bis(piperidine-1-carbonyl)heptanedinitrile
PubChem CID13163901
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name4,4-bis(piperidine-1-carbonyl)heptanedinitrile
SMILESN#CCCC(CCC#N)(C(=O)N1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C19H28N4O2/c20-11-7-9-19(10-8-12-21,17(24)22-13-3-1-4-14-22)18(25)23-15-5-2-6-16-23/h1-10,13-16H2
InChIKeyVVUISOMDSOFZKI-UHFFFAOYSA-N
XLogP2.61
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-4-oxobutanenitrile
CID 82111512
2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile
CID 10956202
2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanenitrile;ethene
CID 144507445
2,2,3,3-tetrafluoro-1,4-di(piperidin-1-yl)butane-1,4-dione
CID 4999121
N-(2-cyanoethyl)-2-[(3-oxo-3-piperidin-1-ylpropyl)amino]acetamide
CID 115586646
3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile
CID 56787441
2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile
CID 4555474
2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile
CID 11032079
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile
CID 82531324
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione
CID 5093018
2,2,3,3,4,4,5,5-octafluoro-1,6-di(piperidin-1-yl)hexane-1,6-dione
CID 3095784

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(piperidine-1-carbonyl)heptanedinitrile?
The IUPAC name of 4,4-bis(piperidine-1-carbonyl)heptanedinitrile (CID 13163901) is 4,4-bis(piperidine-1-carbonyl)heptanedinitrile.
What is the SMILES notation for 4,4-bis(piperidine-1-carbonyl)heptanedinitrile?
The canonical SMILES for 4,4-bis(piperidine-1-carbonyl)heptanedinitrile is N#CCCC(CCC#N)(C(=O)N1CCCCC1)C(=O)N1CCCCC1.
What is the InChIKey of 4,4-bis(piperidine-1-carbonyl)heptanedinitrile?
The InChIKey is VVUISOMDSOFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c20-11-7-9-19(10-8-12-21,17(24)22-13-3-1-4-14-22)18(25)23-15-5-2-6-16-23/h1-10,13-16H2.
What are the key properties of 4,4-bis(piperidine-1-carbonyl)heptanedinitrile?
4,4-bis(piperidine-1-carbonyl)heptanedinitrile has a molecular weight of 344.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(piperidine-1-carbonyl)heptanedinitrile is sourced from PubChem (CID 13163901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).