(2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one

C23H36N4O — CID 129141405

IUPAC(2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one
SMILESCCC1(CC)CCCN1C(=O)/C(C)=C1\N[C@@H](c2ccccc2)CC(C)(C)N1N
InChIInChI=1S/C23H36N4O/c1-6-23(7-2)14-11-15-26(23)21(28)17(3)20-25-19(16-22(4,5)27(20)24)18-12-9-8-10-13-18/h8-10,12-13,19,25H,6-7,11,14-16,24H2,1-5H3/b20-17+/t19-/m1/s1
InChIKeyVPHSACRGQLYYEU-WENBPLFZSA-N
MW384.57 g/mol
LogP4.09
Rot. Bonds4

About (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one

(2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one (PubChem CID 129141405) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one
PubChem CID129141405
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name(2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one
SMILESCCC1(CC)CCCN1C(=O)/C(C)=C1\N[C@@H](c2ccccc2)CC(C)(C)N1N
InChIInChI=1S/C23H36N4O/c1-6-23(7-2)14-11-15-26(23)21(28)17(3)20-25-19(16-22(4,5)27(20)24)18-12-9-8-10-13-18/h8-10,12-13,19,25H,6-7,11,14-16,24H2,1-5H3/b20-17+/t19-/m1/s1
InChIKeyVPHSACRGQLYYEU-WENBPLFZSA-N
XLogP4.09
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10174037, Example 176
CID 138375079
US10118930, Example 27
CID 137529683
US10098883, Example 44
CID 137528587
US10118930, Example 1
CID 137529670
US10118930, Example 22
CID 137529682
US10118930, Example 41
CID 137529689
US10118930, Example 44
CID 137529692
US10118930, Example 86
CID 137529724
US10118930, Example 94
CID 137529726
US10118930, Example 97
CID 137529727
US10118930, Example 360
CID 137529897
US10118930, Example 423
CID 137529906

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one (CID 129141405) is (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one is CCC1(CC)CCCN1C(=O)/C(C)=C1\N[C@@H](c2ccccc2)CC(C)(C)N1N.
What is the InChIKey of (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one?
The InChIKey is VPHSACRGQLYYEU-WENBPLFZSA-N. The full InChI is InChI=1S/C23H36N4O/c1-6-23(7-2)14-11-15-26(23)21(28)17(3)20-25-19(16-22(4,5)27(20)24)18-12-9-8-10-13-18/h8-10,12-13,19,25H,6-7,11,14-16,24H2,1-5H3/b20-17+/t19-/m1/s1.
What are the key properties of (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one?
(2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one has a molecular weight of 384.57 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4R)-1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene]-1-(2,2-diethylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 129141405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).