1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

C23H32N4O3 — CID 90717499

IUPAC1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCC(C)(C)C(NC(=O)N=C1CCOCC1=C(N)c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C23H32N4O3/c1-23(2,3)20(21(28)27-12-7-8-13-27)26-22(29)25-18-11-14-30-15-17(18)19(24)16-9-5-4-6-10-16/h4-6,9-10,20H,7-8,11-15,24H2,1-3H3,(H,26,29)
InChIKeyCHRWPZYVWYGHJO-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.96
Rot. Bonds3

About 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (PubChem CID 90717499) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
PubChem CID90717499
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCC(C)(C)C(NC(=O)N=C1CCOCC1=C(N)c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C23H32N4O3/c1-23(2,3)20(21(28)27-12-7-8-13-27)26-22(29)25-18-11-14-30-15-17(18)19(24)16-9-5-4-6-10-16/h4-6,9-10,20H,7-8,11-15,24H2,1-3H3,(H,26,29)
InChIKeyCHRWPZYVWYGHJO-UHFFFAOYSA-N
XLogP2.96
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The IUPAC name of 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (CID 90717499) is 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The canonical SMILES for 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is CC(C)(C)C(NC(=O)N=C1CCOCC1=C(N)c1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The InChIKey is CHRWPZYVWYGHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-23(2,3)20(21(28)27-12-7-8-13-27)26-22(29)25-18-11-14-30-15-17(18)19(24)16-9-5-4-6-10-16/h4-6,9-10,20H,7-8,11-15,24H2,1-3H3,(H,26,29).
What are the key properties of 1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
1-[3-[amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea has a molecular weight of 412.53 g/mol, XLogP of 2.96, 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]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is sourced from PubChem (CID 90717499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).