7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C16H23ClN2O — CID 119546555

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2Cc3ccccc32)CC1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-17-11-12-6-8-18(9-7-12)16(19)15-10-13-4-2-3-5-14(13)15;/h2-5,12,15,17H,6-11H2,1H3;1H
InChIKeyAOCOTTNQVJVDHM-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.21
Rot. Bonds3

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119546555) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119546555
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2Cc3ccccc32)CC1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-17-11-12-6-8-18(9-7-12)16(19)15-10-13-4-2-3-5-14(13)15;/h2-5,12,15,17H,6-11H2,1H3;1H
InChIKeyAOCOTTNQVJVDHM-UHFFFAOYSA-N
XLogP2.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80677432
3,4-dihydro-2H-chromen-4-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63710835
2,3-dihydro-1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545517
[4-(ethylaminomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119647672
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119541751
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839103
3,4-dihydro-2H-chromen-3-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63589640
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66395557
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperidin-4-one
CID 66395152
cyclopropyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 169490468
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
[4-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119563339

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119546555) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)C2Cc3ccccc32)CC1.Cl.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is AOCOTTNQVJVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.ClH/c1-17-11-12-6-8-18(9-7-12)16(19)15-10-13-4-2-3-5-14(13)15;/h2-5,12,15,17H,6-11H2,1H3;1H.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 294.83 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119546555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).