4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C19H25NO3 — CID 111334207

IUPAC4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCN(Cc1cc(=O)oc2cc3c(cc12)CCC3)CC(C)(C)O
InChIInChI=1S/C19H25NO3/c1-4-20(12-19(2,3)22)11-15-10-18(21)23-17-9-14-7-5-6-13(14)8-16(15)17/h8-10,22H,4-7,11-12H2,1-3H3
InChIKeyYLLHPLOKUPRWHV-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.87
Rot. Bonds5

About 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 111334207) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID111334207
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCN(Cc1cc(=O)oc2cc3c(cc12)CCC3)CC(C)(C)O
InChIInChI=1S/C19H25NO3/c1-4-20(12-19(2,3)22)11-15-10-18(21)23-17-9-14-7-5-6-13(14)8-16(15)17/h8-10,22H,4-7,11-12H2,1-3H3
InChIKeyYLLHPLOKUPRWHV-UHFFFAOYSA-N
XLogP2.87
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.87
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

4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086
N-(4-acetamidophenyl)-2-[ethyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 55354601
4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111436402
2-[ethyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201171
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 18191568
1-[2,3-dihydro-1H-inden-5-ylmethyl(ethyl)amino]-2-methylpropan-2-ol
CID 78966629
N-methyl-2-[methyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 78825945
7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669
4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55315505
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111114080

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 111334207) is 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CCN(Cc1cc(=O)oc2cc3c(cc12)CCC3)CC(C)(C)O.
What is the InChIKey of 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is YLLHPLOKUPRWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-20(12-19(2,3)22)11-15-10-18(21)23-17-9-14-7-5-6-13(14)8-16(15)17/h8-10,22H,4-7,11-12H2,1-3H3.
What are the key properties of 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 315.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 111334207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).