(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride

C16H23ClN2O2 — CID 119401034

IUPAC(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCOC1c1ccccc1)N1CCNCC1
InChIInChI=1S/C16H22N2O2.ClH/c19-16(18-10-8-17-9-11-18)14-7-4-12-20-15(14)13-5-2-1-3-6-13;/h1-3,5-6,14-15,17H,4,7-12H2;1H
InChIKeyNKGJGRZISYEVEE-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.01
Rot. Bonds2

About (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride

(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119401034) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride
PubChem CID119401034
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCOC1c1ccccc1)N1CCNCC1
InChIInChI=1S/C16H22N2O2.ClH/c19-16(18-10-8-17-9-11-18)14-7-4-12-20-15(14)13-5-2-1-3-6-13;/h1-3,5-6,14-15,17H,4,7-12H2;1H
InChIKeyNKGJGRZISYEVEE-UHFFFAOYSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one
CID 95589815
(4-methylpiperazin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 56816540
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenyloxane-3-carboxamide
CID 119454627
(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 62068728
2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide
CID 94463077
[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119577255
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-phenyloxan-3-yl)methanone
CID 119622592
(3-amino-4-methylpyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 103575804
1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid
CID 125153754
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
(4-phenylcyclohexyl)-piperazin-1-ylmethanone
CID 119401928
2-phenyl-N-(piperidin-3-ylmethyl)oxane-3-carboxamide;hydrochloride
CID 119461036

Frequently Asked Questions

What is the IUPAC name of (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride (CID 119401034) is (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride is Cl.O=C(C1CCCOC1c1ccccc1)N1CCNCC1.
What is the InChIKey of (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is NKGJGRZISYEVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c19-16(18-10-8-17-9-11-18)14-7-4-12-20-15(14)13-5-2-1-3-6-13;/h1-3,5-6,14-15,17H,4,7-12H2;1H.
What are the key properties of (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride?
(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 310.82 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119401034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).