3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one

C17H20N2O3 — CID 135411338

IUPAC3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one
SMILESC/C(=N\CCN1CCOCC1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O3/c1-12(18-6-7-19-8-10-22-11-9-19)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-5,20H,6-11H2,1H3/b18-12+
InChIKeyYHDCGPHBRPGGMT-LDADJPATSA-N
MW300.36 g/mol
LogP1.95
Rot. Bonds4

About 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one

3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one (PubChem CID 135411338) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one
PubChem CID135411338
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one
SMILESC/C(=N\CCN1CCOCC1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O3/c1-12(18-6-7-19-8-10-22-11-9-19)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-5,20H,6-11H2,1H3/b18-12+
InChIKeyYHDCGPHBRPGGMT-LDADJPATSA-N
XLogP1.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-{[3-(diethylamino)propyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CID 135411339
2-(((2-Morpholin-4-ylethyl)amino)methylene)indane-1,3-dione
CID 135417382
2-[1-(cyclohexylamino)ethylidene]-1H-indene-1,3(2H)-dione
CID 135441997
2-(1-{[3-(dimethylamino)propyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CID 135411296
2-[(3-Morpholin-4-ylpropylamino)methylidene]indene-1,3-dione
CID 135449222
2-[1-(propylamino)ethylidene]-1H-indene-1,3(2H)-dione
CID 135476832
1,3-Indandione, 2-(((2-piperidinoethyl)amino)methylene)-, hydrochloride
CID 135417379
1,3-Indandione, 2-(((2-morpholinoethyl)amino)methylene)-, hydrochloride
CID 135417381
2-{1-[(4-methyl-1-piperazinyl)amino]ethylidene}-1H-indene-1,3(2H)-dione
CID 135411291
2-{1-[(2-hydroxyethyl)amino]ethylidene}-1H-indene-1,3(2H)-dione
CID 135411308
Cambridge id 5710089
CID 135505039
3-Hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one
CID 135417380

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one (CID 135411338) is 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one is C/C(=N\CCN1CCOCC1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one?
The InChIKey is YHDCGPHBRPGGMT-LDADJPATSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12(18-6-7-19-8-10-22-11-9-19)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-5,20H,6-11H2,1H3/b18-12+.
What are the key properties of 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one?
3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one has a molecular weight of 300.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135411338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).