(3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one

C16H20N2O2 — CID 70819952

IUPAC(3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one
SMILESC[C@@H]1CC/C(=C\N)C(=O)N1C1CCOc2ccccc21
InChIInChI=1S/C16H20N2O2/c1-11-6-7-12(10-17)16(19)18(11)14-8-9-20-15-5-3-2-4-13(14)15/h2-5,10-11,14H,6-9,17H2,1H3/b12-10+/t11-,14?/m1/s1
InChIKeyVKXPBZSRAXTBBK-JSOLJKPXSA-N
MW272.35 g/mol
LogP2.36
Rot. Bonds1

About (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one

(3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one (PubChem CID 70819952) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one.

Molecular Properties

Compound Name(3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one
PubChem CID70819952
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one
SMILESC[C@@H]1CC/C(=C\N)C(=O)N1C1CCOc2ccccc21
InChIInChI=1S/C16H20N2O2/c1-11-6-7-12(10-17)16(19)18(11)14-8-9-20-15-5-3-2-4-13(14)15/h2-5,10-11,14H,6-9,17H2,1H3/b12-10+/t11-,14?/m1/s1
InChIKeyVKXPBZSRAXTBBK-JSOLJKPXSA-N
XLogP2.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 113296325
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CID 62365917
1-(3,4-dihydro-2H-chromen-4-yl)-6-propan-2-ylpiperazine-2,5-dione
CID 64968809
5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
CID 84655541
ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 110400066
3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylcyclopentan-1-one
CID 104771813
1-(3,4-dihydro-2H-chromen-4-yl)-1,3-diazinane-2,4,6-trione
CID 112597991
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
methyl 1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692790
5-[4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110741036
(3R)-1-(3,4-dihydro-2H-chromen-4-yl)-3-phenylpiperazine
CID 177100016

Frequently Asked Questions

What is the IUPAC name of (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one?
The IUPAC name of (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one (CID 70819952) is (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one.
What is the SMILES notation for (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one?
The canonical SMILES for (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one is C[C@@H]1CC/C(=C\N)C(=O)N1C1CCOc2ccccc21.
What is the InChIKey of (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one?
The InChIKey is VKXPBZSRAXTBBK-JSOLJKPXSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-6-7-12(10-17)16(19)18(11)14-8-9-20-15-5-3-2-4-13(14)15/h2-5,10-11,14H,6-9,17H2,1H3/b12-10+/t11-,14?/m1/s1.
What are the key properties of (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one?
(3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one has a molecular weight of 272.35 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-3-(aminomethylidene)-1-(3,4-dihydro-2H-chromen-4-yl)-6-methylpiperidin-2-one is sourced from PubChem (CID 70819952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).