2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile

C17H17N3O — CID 60728604

IUPAC2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C17H17N3O/c18-7-8-19-9-11-20(12-10-19)17(21)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,8-12H2
InChIKeyNNNAUOUWSBFOFD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.12
Rot. Bonds2

About 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile

2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 60728604) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID60728604
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C17H17N3O/c18-7-8-19-9-11-20(12-10-19)17(21)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,8-12H2
InChIKeyNNNAUOUWSBFOFD-UHFFFAOYSA-N
XLogP2.12
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 28705312
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
[4-(2-hydroxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 43390847
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
naphthalen-2-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17108671
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile
CID 63337216
naphthalen-2-yl-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3958448
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
CID 63336720
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329

Frequently Asked Questions

What is the IUPAC name of 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile (CID 60728604) is 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is NNNAUOUWSBFOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-7-8-19-9-11-20(12-10-19)17(21)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,8-12H2.
What are the key properties of 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile?
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 60728604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).