2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline

C22H27NO2 — CID 174753342

IUPAC2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
SMILESCOc1cccc(C=C2CCCC2=O)c1.Cc1ccc(N(C)C)cc1
InChIInChI=1S/C13H14O2.C9H13N/c1-15-12-6-2-4-10(9-12)8-11-5-3-7-13(11)14;1-8-4-6-9(7-5-8)10(2)3/h2,4,6,8-9H,3,5,7H2,1H3;4-7H,1-3H3
InChIKeyKAHFEKRNSXAKMA-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.89
Rot. Bonds3

About 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline

2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline (PubChem CID 174753342) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
PubChem CID174753342
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
SMILESCOc1cccc(C=C2CCCC2=O)c1.Cc1ccc(N(C)C)cc1
InChIInChI=1S/C13H14O2.C9H13N/c1-15-12-6-2-4-10(9-12)8-11-5-3-7-13(11)14;1-8-4-6-9(7-5-8)10(2)3/h2,4,6,8-9H,3,5,7H2,1H3;4-7H,1-3H3
InChIKeyKAHFEKRNSXAKMA-UHFFFAOYSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline?
The IUPAC name of 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline (CID 174753342) is 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline?
The canonical SMILES for 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline is COc1cccc(C=C2CCCC2=O)c1.Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline?
The InChIKey is KAHFEKRNSXAKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2.C9H13N/c1-15-12-6-2-4-10(9-12)8-11-5-3-7-13(11)14;1-8-4-6-9(7-5-8)10(2)3/h2,4,6,8-9H,3,5,7H2,1H3;4-7H,1-3H3.
What are the key properties of 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline?
2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline has a molecular weight of 337.46 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline is sourced from PubChem (CID 174753342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).