4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one

C14H20ClN3O — CID 63888509

IUPAC4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one
SMILESCN(C)c1ccc(NC2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C14H20ClN3O/c1-18(2)13-6-5-11(8-12(13)15)17-10-4-3-7-16-14(19)9-10/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,16,19)
InChIKeyKMAFESWOLBHOAG-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.49
Rot. Bonds3

About 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one

4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one (PubChem CID 63888509) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one.

Molecular Properties

Compound Name4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one
PubChem CID63888509
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one
SMILESCN(C)c1ccc(NC2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C14H20ClN3O/c1-18(2)13-6-5-11(8-12(13)15)17-10-4-3-7-16-14(19)9-10/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,16,19)
InChIKeyKMAFESWOLBHOAG-UHFFFAOYSA-N
XLogP2.49
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one?
The IUPAC name of 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one (CID 63888509) is 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one.
What is the SMILES notation for 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one?
The canonical SMILES for 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one is CN(C)c1ccc(NC2CCCNC(=O)C2)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one?
The InChIKey is KMAFESWOLBHOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-18(2)13-6-5-11(8-12(13)15)17-10-4-3-7-16-14(19)9-10/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,16,19).
What are the key properties of 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one?
4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one has a molecular weight of 281.79 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one is sourced from PubChem (CID 63888509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).