1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile

C13H21N3O2 — CID 79085472

IUPAC1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1C(=O)CCC1CCCCO1
InChIInChI=1S/C13H21N3O2/c14-9-11-10-15-6-7-16(11)13(17)5-4-12-3-1-2-8-18-12/h11-12,15H,1-8,10H2
InChIKeyFQTBSZCSFKHPQV-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.66
Rot. Bonds3

About 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile

1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile (PubChem CID 79085472) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile
PubChem CID79085472
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1C(=O)CCC1CCCCO1
InChIInChI=1S/C13H21N3O2/c14-9-11-10-15-6-7-16(11)13(17)5-4-12-3-1-2-8-18-12/h11-12,15H,1-8,10H2
InChIKeyFQTBSZCSFKHPQV-UHFFFAOYSA-N
XLogP0.66
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(oxolan-2-yl)acetyl]piperazine-2-carbonitrile
CID 79085997
1-(2-methylpiperazin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 63951169
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile
CID 78954933
1-(2-cyclopropylacetyl)piperazine-2-carbonitrile
CID 79085491
3-ethyl-4-[3-(oxan-2-yl)propanoyl]piperazin-2-one
CID 63940202
1-[2-(2-methoxyphenyl)piperazin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 120734193
1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one
CID 63938684
1-[4-(chloromethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951405
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951763
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 80707454
methyl 2-cyanopiperazine-1-carboxylate
CID 79091281

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile (CID 79085472) is 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile is N#CC1CNCCN1C(=O)CCC1CCCCO1.
What is the InChIKey of 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile?
The InChIKey is FQTBSZCSFKHPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c14-9-11-10-15-6-7-16(11)13(17)5-4-12-3-1-2-8-18-12/h11-12,15H,1-8,10H2.
What are the key properties of 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile?
1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).