(2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one

C21H23NO2 — CID 101155111

IUPAC(2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one
SMILESCOc1cccc([C@]2(C)CC/C(=C\N(C)c3ccccc3)C2=O)c1
InChIInChI=1S/C21H23NO2/c1-21(17-8-7-11-19(14-17)24-3)13-12-16(20(21)23)15-22(2)18-9-5-4-6-10-18/h4-11,14-15H,12-13H2,1-3H3/b16-15+/t21-/m0/s1
InChIKeyULNZQSGWQJMQQC-ANUWBXLYSA-N
MW321.42 g/mol
LogP4.34
Rot. Bonds4

About (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one

(2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one (PubChem CID 101155111) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one
PubChem CID101155111
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one
SMILESCOc1cccc([C@]2(C)CC/C(=C\N(C)c3ccccc3)C2=O)c1
InChIInChI=1S/C21H23NO2/c1-21(17-8-7-11-19(14-17)24-3)13-12-16(20(21)23)15-22(2)18-9-5-4-6-10-18/h4-11,14-15H,12-13H2,1-3H3/b16-15+/t21-/m0/s1
InChIKeyULNZQSGWQJMQQC-ANUWBXLYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one?
The IUPAC name of (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one (CID 101155111) is (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one?
The canonical SMILES for (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one is COc1cccc([C@]2(C)CC/C(=C\N(C)c3ccccc3)C2=O)c1.
What is the InChIKey of (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one?
The InChIKey is ULNZQSGWQJMQQC-ANUWBXLYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(17-8-7-11-19(14-17)24-3)13-12-16(20(21)23)15-22(2)18-9-5-4-6-10-18/h4-11,14-15H,12-13H2,1-3H3/b16-15+/t21-/m0/s1.
What are the key properties of (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one?
(2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one has a molecular weight of 321.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5E)-2-(3-methoxyphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one is sourced from PubChem (CID 101155111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).