3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one

C14H21NO2 — CID 3021235

IUPAC3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESCC1C2=C(CCC2)C(=O)C1CN1CCOCC1
InChIInChI=1S/C14H21NO2/c1-10-11-3-2-4-12(11)14(16)13(10)9-15-5-7-17-8-6-15/h10,13H,2-9H2,1H3
InChIKeyLTXKYXHNNUQQIF-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.63
Rot. Bonds2

About 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one

3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one (PubChem CID 3021235) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
PubChem CID3021235
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESCC1C2=C(CCC2)C(=O)C1CN1CCOCC1
InChIInChI=1S/C14H21NO2/c1-10-11-3-2-4-12(11)14(16)13(10)9-15-5-7-17-8-6-15/h10,13H,2-9H2,1H3
InChIKeyLTXKYXHNNUQQIF-UHFFFAOYSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1(2H)-Pentalenone, 3,4,5,6-tetrahydro-3-methyl-2-(morpholinomethyl)-, hydrochloride
CID 3021234
1-Indanone, 4,5,6,7-tetrahydro-2-(morpholinomethyl)-, hydrochloride
CID 3021244
1-Indanone, 4,5,6,7-tetrahydro-3-methyl-4-(morpholinomethyl)-, hydrochloride
CID 3021250
2-(Morpholin-4-ylmethyl)-5-propan-2-ylidenecyclopentan-1-one;hydrochloride
CID 368458
(2E)-2-butan-2-ylidene-5-(morpholin-4-ylmethyl)cyclopentan-1-one;hydrochloride
CID 50988763
2-(Morpholin-4-ylmethyl)-5-propan-2-ylidenecyclopentan-1-one
CID 368459
1H-Inden-1-one, 2,3,4,5,6,7-hexahydro-2-(4-morpholinylmethyl)-
CID 3021245
3-Methyl-4-(morpholin-4-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one
CID 3021251
(2E)-2-butan-2-ylidene-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 6172318
2-Butanoyl-3-morpholin-4-yl-5-propylcyclopent-2-en-1-one
CID 24976737
3-Ethyl-2-methyl-1-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroinden-4-one
CID 118081045
2,3-dimethyl-7-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione
CID 176396618

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The IUPAC name of 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one (CID 3021235) is 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one is CC1C2=C(CCC2)C(=O)C1CN1CCOCC1.
What is the InChIKey of 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The InChIKey is LTXKYXHNNUQQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-11-3-2-4-12(11)14(16)13(10)9-15-5-7-17-8-6-15/h10,13H,2-9H2,1H3.
What are the key properties of 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one?
3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one has a molecular weight of 235.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(morpholin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 3021235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).