4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one

C19H25NO3 — CID 109397687

IUPAC4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)CC3CCCC3O)c2cc1C
InChIInChI=1S/C19H25NO3/c1-12-7-16-15(9-19(22)23-18(16)8-13(12)2)11-20(3)10-14-5-4-6-17(14)21/h7-9,14,17,21H,4-6,10-11H2,1-3H3
InChIKeyDIOCZEYSQQMOEV-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.00
Rot. Bonds4

About 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one

4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 109397687) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
PubChem CID109397687
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)CC3CCCC3O)c2cc1C
InChIInChI=1S/C19H25NO3/c1-12-7-16-15(9-19(22)23-18(16)8-13(12)2)11-20(3)10-14-5-4-6-17(14)21/h7-9,14,17,21H,4-6,10-11H2,1-3H3
InChIKeyDIOCZEYSQQMOEV-UHFFFAOYSA-N
XLogP3.00
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-2-oxochromen-7-yl]acetamide
CID 109397728
6,7-dimethyl-4-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]chromen-2-one
CID 9260416
6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one
CID 100664792
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 34941219
cyclopentyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-dimethylazanium
CID 8875827
4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086
cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9265963
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one
CID 86894760
4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 50954633
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27247141

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one (CID 109397687) is 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN(C)CC3CCCC3O)c2cc1C.
What is the InChIKey of 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is DIOCZEYSQQMOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-12-7-16-15(9-19(22)23-18(16)8-13(12)2)11-20(3)10-14-5-4-6-17(14)21/h7-9,14,17,21H,4-6,10-11H2,1-3H3.
What are the key properties of 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one?
4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 315.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 109397687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).