5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

C20H26F3N3O3 — CID 67305960

IUPAC5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(c2ccc(N)c(C3=CCCCC3)c2)CN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O.C2HF3O2/c1-20-11-15(12-21(2)18(20)22)14-8-9-17(19)16(10-14)13-6-4-3-5-7-13;3-2(4,5)1(6)7/h6,8-10,15H,3-5,7,11-12,19H2,1-2H3;(H,6,7)
InChIKeyGOXYXFFRXDMBBM-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.94
Rot. Bonds2

About 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67305960) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
PubChem CID67305960
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(c2ccc(N)c(C3=CCCCC3)c2)CN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O.C2HF3O2/c1-20-11-15(12-21(2)18(20)22)14-8-9-17(19)16(10-14)13-6-4-3-5-7-13;3-2(4,5)1(6)7/h6,8-10,15H,3-5,7,11-12,19H2,1-2H3;(H,6,7)
InChIKeyGOXYXFFRXDMBBM-UHFFFAOYSA-N
XLogP3.94
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 49780162
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CID 22676634
1-Benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid
CID 22676692
4-benzyl-N-[[4-(diaminomethylideneamino)phenyl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 60141996
4-(2-Amino-5-trifluoromethyl-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 66884132
5-(4-Amino-3-bromo-phenyl)-1,3-dimethyl-tetrahydro-pyrimidin-2-one trifluoroacetic acid salt
CID 67188567
5-[4-Amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 67305512
5-[4-Amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 67305549
5-[4-Amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 67306127
4-[[4-Amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67530911
Tert-butyl 3-(4-amino-2-fluoro-3-methylphenyl)piperidine-1-carboxylate
CID 68063591
2-(Cyclohexen-1-yl)-4-piperidin-4-ylaniline;2,2,2-trifluoroacetic acid
CID 68436184

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (CID 67305960) is 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is CN1CC(c2ccc(N)c(C3=CCCCC3)c2)CN(C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is GOXYXFFRXDMBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O.C2HF3O2/c1-20-11-15(12-21(2)18(20)22)14-8-9-17(19)16(10-14)13-6-4-3-5-7-13;3-2(4,5)1(6)7/h6,8-10,15H,3-5,7,11-12,19H2,1-2H3;(H,6,7).
What are the key properties of 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 413.44 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(cyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67305960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).