azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone

C14H23N3O — CID 64562668

IUPACazepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)C2CCCCCN2)CC1
InChIInChI=1S/C14H23N3O/c1-2-8-16-9-11-17(12-10-16)14(18)13-6-4-3-5-7-15-13/h1,13,15H,3-12H2
InChIKeyXJPIYDXZMKFHNF-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.30
Rot. Bonds2

About azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone

azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 64562668) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Nameazepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID64562668
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Nameazepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)C2CCCCCN2)CC1
InChIInChI=1S/C14H23N3O/c1-2-8-16-9-11-17(12-10-16)14(18)13-6-4-3-5-7-15-13/h1,13,15H,3-12H2
InChIKeyXJPIYDXZMKFHNF-UHFFFAOYSA-N
XLogP0.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-piperidin-2-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 93375251
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
[4-(2-hydroxyethyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 43501381
azepan-2-yl-(4-cyclopentylpiperazin-1-yl)methanone
CID 64570539
[4-(2-methylpropyl)piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 103813273
ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate
CID 64563459
piperidin-2-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 61259978
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
(4-aminopiperidin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 154266528

Frequently Asked Questions

What is the IUPAC name of azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 64562668) is azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)C2CCCCCN2)CC1.
What is the InChIKey of azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is XJPIYDXZMKFHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-2-8-16-9-11-17(12-10-16)14(18)13-6-4-3-5-7-15-13/h1,13,15H,3-12H2.
What are the key properties of azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone?
azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 249.36 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 64562668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).