2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one

C16H21NO3 — CID 5153104

IUPAC2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one
SMILESCOc1ccc(NC=C2CCCCCC2=O)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-19-13-8-9-14(16(10-13)20-2)17-11-12-6-4-3-5-7-15(12)18/h8-11,17H,3-7H2,1-2H3
InChIKeyHWXWREVVUNYQDA-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.53
Rot. Bonds4

About 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one

2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one (PubChem CID 5153104) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one
PubChem CID5153104
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one
SMILESCOc1ccc(NC=C2CCCCCC2=O)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-19-13-8-9-14(16(10-13)20-2)17-11-12-6-4-3-5-7-15(12)18/h8-11,17H,3-7H2,1-2H3
InChIKeyHWXWREVVUNYQDA-UHFFFAOYSA-N
XLogP3.53
TPSA47.56 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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dimethoxyanilino)methylidene]cyclopentan-1-one
CID 4523453
(2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one
CID 124548641
(2Z)-2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 2190486
4-cyclohexyl-N-(2,4-dimethoxyphenyl)benzenesulfonamide
CID 7940687
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191
(2,4-dimethoxyphenyl)hydrazine;oxalic acid
CID 138619968
N-(2,4-dimethoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 95905786
1-amino-N-(2,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 81167421
N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
CID 168538130
N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134121134
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one?
The IUPAC name of 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one (CID 5153104) is 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one.
What is the SMILES notation for 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one?
The canonical SMILES for 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one is COc1ccc(NC=C2CCCCCC2=O)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one?
The InChIKey is HWXWREVVUNYQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-13-8-9-14(16(10-13)20-2)17-11-12-6-4-3-5-7-15(12)18/h8-11,17H,3-7H2,1-2H3.
What are the key properties of 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one?
2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one has a molecular weight of 275.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one is sourced from PubChem (CID 5153104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).