6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one

C17H21ClN2O2 — CID 2846158

IUPAC6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one
SMILESCN1CCC(N(C)Cc2coc3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C17H21ClN2O2/c1-19-7-5-14(6-8-19)20(2)10-12-11-22-16-4-3-13(18)9-15(16)17(12)21/h3-4,9,11,14H,5-8,10H2,1-2H3
InChIKeyYBSJONIOYGPOPL-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.97
Rot. Bonds3

About 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one

6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one (PubChem CID 2846158) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one.

Molecular Properties

Compound Name6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one
PubChem CID2846158
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one
SMILESCN1CCC(N(C)Cc2coc3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C17H21ClN2O2/c1-19-7-5-14(6-8-19)20(2)10-12-11-22-16-4-3-13(18)9-15(16)17(12)21/h3-4,9,11,14H,5-8,10H2,1-2H3
InChIKeyYBSJONIOYGPOPL-UHFFFAOYSA-N
XLogP2.97
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one?
The IUPAC name of 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one (CID 2846158) is 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one.
What is the SMILES notation for 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one?
The canonical SMILES for 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one is CN1CCC(N(C)Cc2coc3ccc(Cl)cc3c2=O)CC1.
What is the InChIKey of 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one?
The InChIKey is YBSJONIOYGPOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-19-7-5-14(6-8-19)20(2)10-12-11-22-16-4-3-13(18)9-15(16)17(12)21/h3-4,9,11,14H,5-8,10H2,1-2H3.
What are the key properties of 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one?
6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one has a molecular weight of 320.82 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]chromen-4-one is sourced from PubChem (CID 2846158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).