1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

C23H33N5O2 — CID 91390360

IUPAC1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCN1CCC(=NC(=O)NC(C(=O)N2CCC2)C(C)(C)C)C(=C(N)c2ccccc2)C1
InChIInChI=1S/C23H33N5O2/c1-23(2,3)20(21(29)28-12-8-13-28)26-22(30)25-18-11-14-27(4)15-17(18)19(24)16-9-6-5-7-10-16/h5-7,9-10,20H,8,11-15,24H2,1-4H3,(H,26,30)
InChIKeyYKIRGFYFMCZOFT-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.49
Rot. Bonds3

About 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 91390360) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID91390360
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCN1CCC(=NC(=O)NC(C(=O)N2CCC2)C(C)(C)C)C(=C(N)c2ccccc2)C1
InChIInChI=1S/C23H33N5O2/c1-23(2,3)20(21(29)28-12-8-13-28)26-22(30)25-18-11-14-27(4)15-17(18)19(24)16-9-6-5-7-10-16/h5-7,9-10,20H,8,11-15,24H2,1-4H3,(H,26,30)
InChIKeyYKIRGFYFMCZOFT-UHFFFAOYSA-N
XLogP2.49
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 91390360) is 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is CN1CCC(=NC(=O)NC(C(=O)N2CCC2)C(C)(C)C)C(=C(N)c2ccccc2)C1.
What is the InChIKey of 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is YKIRGFYFMCZOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-23(2,3)20(21(29)28-12-8-13-28)26-22(30)25-18-11-14-27(4)15-17(18)19(24)16-9-6-5-7-10-16/h5-7,9-10,20H,8,11-15,24H2,1-4H3,(H,26,30).
What are the key properties of 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 411.55 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 91390360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).