2-[(3-methoxyanilino)methylidene]cycloheptan-1-one

C15H19NO2 — CID 3903364

IUPAC2-[(3-methoxyanilino)methylidene]cycloheptan-1-one
SMILESCOc1cccc(NC=C2CCCCCC2=O)c1
InChIInChI=1S/C15H19NO2/c1-18-14-8-5-7-13(10-14)16-11-12-6-3-2-4-9-15(12)17/h5,7-8,10-11,16H,2-4,6,9H2,1H3
InChIKeyKPMAVWXINRGEAN-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.52
Rot. Bonds3

About 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one

2-[(3-methoxyanilino)methylidene]cycloheptan-1-one (PubChem CID 3903364) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(3-methoxyanilino)methylidene]cycloheptan-1-one
PubChem CID3903364
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-[(3-methoxyanilino)methylidene]cycloheptan-1-one
SMILESCOc1cccc(NC=C2CCCCCC2=O)c1
InChIInChI=1S/C15H19NO2/c1-18-14-8-5-7-13(10-14)16-11-12-6-3-2-4-9-15(12)17/h5,7-8,10-11,16H,2-4,6,9H2,1H3
InChIKeyKPMAVWXINRGEAN-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.52
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

2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 3791641
(2Z)-2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 2190486
2-[(3-methylanilino)methylidene]cycloheptan-1-one
CID 5226356
2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one
CID 5153104
2-[(2,4-dimethoxyanilino)methylidene]cyclopentan-1-one
CID 4523453
(2Z)-2-[(3,5-dichloroanilino)methylidene]cyclohexan-1-one
CID 2188500
2-[(4-ethoxyanilino)methylidene]cyclopentan-1-one
CID 3557517
(2E)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one
CID 890480
4-[(3-methoxyanilino)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 5189857
[(5E)-5-[(3-methoxyanilino)methylidene]-1,2,3,6,7,8-hexahydroxanthen-4-yl]methylidene-(3-methoxyphenyl)azanium perchlorate
CID 134911136
N-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338657
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one?
The IUPAC name of 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one (CID 3903364) is 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one.
What is the SMILES notation for 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one?
The canonical SMILES for 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one is COc1cccc(NC=C2CCCCCC2=O)c1.
What is the InChIKey of 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one?
The InChIKey is KPMAVWXINRGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-18-14-8-5-7-13(10-14)16-11-12-6-3-2-4-9-15(12)17/h5,7-8,10-11,16H,2-4,6,9H2,1H3.
What are the key properties of 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one?
2-[(3-methoxyanilino)methylidene]cycloheptan-1-one has a molecular weight of 245.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyanilino)methylidene]cycloheptan-1-one is sourced from PubChem (CID 3903364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).