1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

C20H39F3N6O2 — CID 142295347

IUPAC1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC(C)C1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C20H39F3N6O2/c1-13(2)16-12-17(24-10-5-11-29(3)4)27-18(26-16)28-19(30)25-14-6-8-15(9-7-14)31-20(21,22)23/h13-18,24,26-27H,5-12H2,1-4H3,(H2,25,28,30)
InChIKeyVSEUNNHBXQFPJJ-UHFFFAOYSA-N
MW452.57 g/mol
LogP1.89
Rot. Bonds9

About 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 142295347) has the molecular formula C20H39F3N6O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
PubChem CID142295347
Molecular FormulaC20H39F3N6O2
Molecular Weight452.57 g/mol
Exact Mass452.31
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC(C)C1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C20H39F3N6O2/c1-13(2)16-12-17(24-10-5-11-29(3)4)27-18(26-16)28-19(30)25-14-6-8-15(9-7-14)31-20(21,22)23/h13-18,24,26-27H,5-12H2,1-4H3,(H2,25,28,30)
InChIKeyVSEUNNHBXQFPJJ-UHFFFAOYSA-N
XLogP1.89
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Acetylpiperidin-4-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 118348960
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900407
1-[4-(Ethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900481
3-[[6-Methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide
CID 140900491
1-[4-[2-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900494
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900532
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900567
1-[4-Methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900622
1-[4-Methyl-6-(propylamino)-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900632
N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid
CID 140900639
N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900641
1-[4-[3-(Methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 142295290

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 142295347) is 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is CC(C)C1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The InChIKey is VSEUNNHBXQFPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F3N6O2/c1-13(2)16-12-17(24-10-5-11-29(3)4)27-18(26-16)28-19(30)25-14-6-8-15(9-7-14)31-20(21,22)23/h13-18,24,26-27H,5-12H2,1-4H3,(H2,25,28,30).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 452.57 g/mol, XLogP of 1.89, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 142295347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).