(3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one

C25H40N4O2 — CID 142866657

IUPAC(3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one
SMILESCCC1(CC)CC(OC)CN1C(=O)C/C(C)=C1\NC(c2ccccc2)CC(C)(C)N1N
InChIInChI=1S/C25H40N4O2/c1-7-25(8-2)15-20(31-6)17-28(25)22(30)14-18(3)23-27-21(16-24(4,5)29(23)26)19-12-10-9-11-13-19/h9-13,20-21,27H,7-8,14-17,26H2,1-6H3/b23-18+
InChIKeyYUZIVXWMIJIDJB-PTGBLXJZSA-N
MW428.62 g/mol
LogP4.10
Rot. Bonds6

About (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one

(3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one (PubChem CID 142866657) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one
PubChem CID142866657
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name(3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one
SMILESCCC1(CC)CC(OC)CN1C(=O)C/C(C)=C1\NC(c2ccccc2)CC(C)(C)N1N
InChIInChI=1S/C25H40N4O2/c1-7-25(8-2)15-20(31-6)17-28(25)22(30)14-18(3)23-27-21(16-24(4,5)29(23)26)19-12-10-9-11-13-19/h9-13,20-21,27H,7-8,14-17,26H2,1-6H3/b23-18+
InChIKeyYUZIVXWMIJIDJB-PTGBLXJZSA-N
XLogP4.10
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one?
The IUPAC name of (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one (CID 142866657) is (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one?
The canonical SMILES for (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one is CCC1(CC)CC(OC)CN1C(=O)C/C(C)=C1\NC(c2ccccc2)CC(C)(C)N1N.
What is the InChIKey of (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one?
The InChIKey is YUZIVXWMIJIDJB-PTGBLXJZSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-7-25(8-2)15-20(31-6)17-28(25)22(30)14-18(3)23-27-21(16-24(4,5)29(23)26)19-12-10-9-11-13-19/h9-13,20-21,27H,7-8,14-17,26H2,1-6H3/b23-18+.
What are the key properties of (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one?
(3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one has a molecular weight of 428.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-amino-6,6-dimethyl-4-phenyl-1,3-diazinan-2-ylidene)-1-(2,2-diethyl-4-methoxypyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 142866657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).