5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride

C18H23ClNO2- — CID 53352370

IUPAC5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride
SMILESCc1cc(C)c2c(CN3CCCCC3C)cc(=O)oc2c1.[Cl-]
InChIInChI=1S/C18H23NO2.ClH/c1-12-8-13(2)18-15(10-17(20)21-16(18)9-12)11-19-7-5-4-6-14(19)3;/h8-10,14H,4-7,11H2,1-3H3;1H/p-1
InChIKeyCEFUUOWAFVPQFG-UHFFFAOYSA-M
MW320.84 g/mol
LogP0.79
Rot. Bonds2

About 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride

5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride (PubChem CID 53352370) has the molecular formula C18H23ClNO2- and a molecular weight of 320.84 g/mol. Its IUPAC name is 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride.

Molecular Properties

Compound Name5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride
PubChem CID53352370
Molecular FormulaC18H23ClNO2-
Molecular Weight320.84 g/mol
Exact Mass320.14
IUPAC Name5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride
SMILESCc1cc(C)c2c(CN3CCCCC3C)cc(=O)oc2c1.[Cl-]
InChIInChI=1S/C18H23NO2.ClH/c1-12-8-13(2)18-15(10-17(20)21-16(18)9-12)11-19-7-5-4-6-14(19)3;/h8-10,14H,4-7,11H2,1-3H3;1H/p-1
InChIKeyCEFUUOWAFVPQFG-UHFFFAOYSA-M
XLogP0.79
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 4973102
4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 17250960
7,8-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 3924084
4-(imidazol-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 4966037
4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
CID 17251008
4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 3818799
5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 665940
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one
CID 111106970
1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 77086778
5-methyl-4-[(2-methylpiperidin-1-yl)methyl]furan-2-carbonyl chloride
CID 82042224
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108745706
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride?
The IUPAC name of 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride (CID 53352370) is 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride.
What is the SMILES notation for 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride?
The canonical SMILES for 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride is Cc1cc(C)c2c(CN3CCCCC3C)cc(=O)oc2c1.[Cl-].
What is the InChIKey of 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride?
The InChIKey is CEFUUOWAFVPQFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23NO2.ClH/c1-12-8-13(2)18-15(10-17(20)21-16(18)9-12)11-19-7-5-4-6-14(19)3;/h8-10,14H,4-7,11H2,1-3H3;1H/p-1.
What are the key properties of 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride?
5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride has a molecular weight of 320.84 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one chloride is sourced from PubChem (CID 53352370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).