4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C18H23NO4 — CID 111436402

IUPAC4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCOCCN(CCO)Cc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C18H23NO4/c1-22-8-6-19(5-7-20)12-15-11-18(21)23-17-10-14-4-2-3-13(14)9-16(15)17/h9-11,20H,2-8,12H2,1H3
InChIKeyNGJUGWOQFDKHBD-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.72
Rot. Bonds7

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

4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 111436402) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID111436402
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCOCCN(CCO)Cc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C18H23NO4/c1-22-8-6-19(5-7-20)12-15-11-18(21)23-17-10-14-4-2-3-13(14)9-16(15)17/h9-11,20H,2-8,12H2,1H3
InChIKeyNGJUGWOQFDKHBD-UHFFFAOYSA-N
XLogP1.72
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 111436393
4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111334207
N-methyl-2-[methyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 78825945
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 18191568
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
CID 60691685
N-(4-acetamidophenyl)-2-[ethyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 55354601
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 111436402) is 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is COCCN(CCO)Cc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is NGJUGWOQFDKHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-22-8-6-19(5-7-20)12-15-11-18(21)23-17-10-14-4-2-3-13(14)9-16(15)17/h9-11,20H,2-8,12H2,1H3.
What are the key properties of 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 317.39 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 111436402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).