benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane

C22H28ClNO3 — CID 90736428

IUPACbenzyl carbonochloridate;1-benzylpiperidin-4-one;ethane
SMILESCC.O=C(Cl)OCc1ccccc1.O=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C12H15NO.C8H7ClO2.C2H6/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;9-8(10)11-6-7-4-2-1-3-5-7;1-2/h1-5H,6-10H2;1-5H,6H2;1-2H3
InChIKeyRILZVDPNIMOVCT-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.44
Rot. Bonds4

About benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane

benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane (PubChem CID 90736428) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane.

Molecular Properties

Compound Namebenzyl carbonochloridate;1-benzylpiperidin-4-one;ethane
PubChem CID90736428
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Namebenzyl carbonochloridate;1-benzylpiperidin-4-one;ethane
SMILESCC.O=C(Cl)OCc1ccccc1.O=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C12H15NO.C8H7ClO2.C2H6/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;9-8(10)11-6-7-4-2-1-3-5-7;1-2/h1-5H,6-10H2;1-5H,6H2;1-2H3
InChIKeyRILZVDPNIMOVCT-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzylpiperidin-4-one;butane
CID 70571840
benzyl carbonochloridate
CID 10387
benzyl carbonochloridate;toluene
CID 86663382
benzyl 2-(4-oxopiperidin-1-yl)propanoate
CID 82342726
1-benzyl-3,3-dimethylpiperidin-4-one;1-benzylpiperidin-4-one
CID 159724836
[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
1-[(4-ethylphenyl)methyl]piperidin-4-one
CID 11959577
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide
CID 158321845
1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 67653210

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane?
The IUPAC name of benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane (CID 90736428) is benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane.
What is the SMILES notation for benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane?
The canonical SMILES for benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane is CC.O=C(Cl)OCc1ccccc1.O=C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane?
The InChIKey is RILZVDPNIMOVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C8H7ClO2.C2H6/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;9-8(10)11-6-7-4-2-1-3-5-7;1-2/h1-5H,6-10H2;1-5H,6H2;1-2H3.
What are the key properties of benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane?
benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane has a molecular weight of 389.92 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane is sourced from PubChem (CID 90736428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).