6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one

C19H25ClN2O2 — CID 71873666

IUPAC6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)C3CCN(C)C(C)C3)c2cc1Cl
InChIInChI=1S/C19H25ClN2O2/c1-12-7-18-16(10-17(12)20)14(9-19(23)24-18)11-22(4)15-5-6-21(3)13(2)8-15/h7,9-10,13,15H,5-6,8,11H2,1-4H3
InChIKeyOVMFTOXSPVHTNF-UHFFFAOYSA-N
MW348.87 g/mol
LogP3.67
Rot. Bonds3

About 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one

6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one (PubChem CID 71873666) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one
PubChem CID71873666
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)C3CCN(C)C(C)C3)c2cc1Cl
InChIInChI=1S/C19H25ClN2O2/c1-12-7-18-16(10-17(12)20)14(9-19(23)24-18)11-22(4)15-5-6-21(3)13(2)8-15/h7,9-10,13,15H,5-6,8,11H2,1-4H3
InChIKeyOVMFTOXSPVHTNF-UHFFFAOYSA-N
XLogP3.67
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one (CID 71873666) is 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CN(C)C3CCN(C)C(C)C3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one?
The InChIKey is OVMFTOXSPVHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-12-7-18-16(10-17(12)20)14(9-19(23)24-18)11-22(4)15-5-6-21(3)13(2)8-15/h7,9-10,13,15H,5-6,8,11H2,1-4H3.
What are the key properties of 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one?
6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one has a molecular weight of 348.87 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 71873666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).