4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile

C18H29N3O2 — CID 131910766

IUPAC4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(C(=O)C2CCCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C18H29N3O2/c1-18(14-19)6-9-20(10-7-18)17(22)15-3-2-8-21(13-15)16-4-11-23-12-5-16/h15-16H,2-13H2,1H3
InChIKeyVYNDNVBNGSWOHD-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.03
Rot. Bonds2

About 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile

4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile (PubChem CID 131910766) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile
PubChem CID131910766
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(C(=O)C2CCCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C18H29N3O2/c1-18(14-19)6-9-20(10-7-18)17(22)15-3-2-8-21(13-15)16-4-11-23-12-5-16/h15-16H,2-13H2,1H3
InChIKeyVYNDNVBNGSWOHD-UHFFFAOYSA-N
XLogP2.03
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile (CID 131910766) is 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile is CC1(C#N)CCN(C(=O)C2CCCN(C3CCOCC3)C2)CC1.
What is the InChIKey of 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile?
The InChIKey is VYNDNVBNGSWOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(14-19)6-9-20(10-7-18)17(22)15-3-2-8-21(13-15)16-4-11-23-12-5-16/h15-16H,2-13H2,1H3.
What are the key properties of 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile?
4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile has a molecular weight of 319.45 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 131910766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).