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

C25H37N5O3 — CID 91548302

IUPAC1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
SMILESCN1CCN(C(=O)C(NC(=O)N=C2CCCOCC2=C(N)c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C25H37N5O3/c1-25(2,3)22(23(31)30-14-12-29(4)13-15-30)28-24(32)27-20-11-8-16-33-17-19(20)21(26)18-9-6-5-7-10-18/h5-7,9-10,22H,8,11-17,26H2,1-4H3,(H,28,32)
InChIKeyZEJCMHYXHBJYLU-UHFFFAOYSA-N
MW455.60 g/mol
LogP2.51
Rot. Bonds3

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

1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea (PubChem CID 91548302) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
PubChem CID91548302
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
SMILESCN1CCN(C(=O)C(NC(=O)N=C2CCCOCC2=C(N)c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C25H37N5O3/c1-25(2,3)22(23(31)30-14-12-29(4)13-15-30)28-24(32)27-20-11-8-16-33-17-19(20)21(26)18-9-6-5-7-10-18/h5-7,9-10,22H,8,11-17,26H2,1-4H3,(H,28,32)
InChIKeyZEJCMHYXHBJYLU-UHFFFAOYSA-N
XLogP2.51
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-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

Related Compounds

1-[3-[Amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 90729880
2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
CID 90819074
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 90858304
1-[3-[Amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 90898428
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 90984937
1-[3-[Amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 91040050
2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide
CID 91203015
1-[3-[Amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 91275443
1-[3-[Amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 91522513
(2S)-2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 144032959
1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea
CID 89045106
1-[3-[Amino(phenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 90717499

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea (CID 91548302) is 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea is CN1CCN(C(=O)C(NC(=O)N=C2CCCOCC2=C(N)c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The InChIKey is ZEJCMHYXHBJYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-25(2,3)22(23(31)30-14-12-29(4)13-15-30)28-24(32)27-20-11-8-16-33-17-19(20)21(26)18-9-6-5-7-10-18/h5-7,9-10,22H,8,11-17,26H2,1-4H3,(H,28,32).
What are the key properties of 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea has a molecular weight of 455.60 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino(phenyl)methylidene]oxepan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea is sourced from PubChem (CID 91548302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).