2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one

C16H21NO3 — CID 67064582

IUPAC2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CCC(CN(C)C)C2=O)ccc1O
InChIInChI=1S/C16H21NO3/c1-17(2)10-13-6-5-12(16(13)19)8-11-4-7-14(18)15(9-11)20-3/h4,7-9,13,18H,5-6,10H2,1-3H3
InChIKeyVFRJWRIWUMFABE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.32
Rot. Bonds4

About 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one

2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 67064582) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID67064582
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CCC(CN(C)C)C2=O)ccc1O
InChIInChI=1S/C16H21NO3/c1-17(2)10-13-6-5-12(16(13)19)8-11-4-7-14(18)15(9-11)20-3/h4,7-9,13,18H,5-6,10H2,1-3H3
InChIKeyVFRJWRIWUMFABE-UHFFFAOYSA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 67064907
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
CID 5468410
3,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 3391519
(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025747
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one (CID 67064582) is 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one is COc1cc(C=C2CCC(CN(C)C)C2=O)ccc1O.
What is the InChIKey of 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is VFRJWRIWUMFABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17(2)10-13-6-5-12(16(13)19)8-11-4-7-14(18)15(9-11)20-3/h4,7-9,13,18H,5-6,10H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one?
2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 67064582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).