1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea

C19H37F3N6O — CID 140900426

IUPAC1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCCCN(C)C)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C19H37F3N6O/c1-13-11-16(23-9-4-5-10-28(2)3)26-17(24-13)27-18(29)25-15-8-6-7-14(12-15)19(20,21)22/h13-17,23-24,26H,4-12H2,1-3H3,(H2,25,27,29)
InChIKeyAKGZKJDGDUWLDI-UHFFFAOYSA-N
MW422.54 g/mol
LogP1.92
Rot. Bonds8

About 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea

1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900426) has the molecular formula C19H37F3N6O and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900426
Molecular FormulaC19H37F3N6O
Molecular Weight422.54 g/mol
Exact Mass422.30
IUPAC Name1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCCCN(C)C)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C19H37F3N6O/c1-13-11-16(23-9-4-5-10-28(2)3)26-17(24-13)27-18(29)25-15-8-6-7-14(12-15)19(20,21)22/h13-17,23-24,26H,4-12H2,1-3H3,(H2,25,27,29)
InChIKeyAKGZKJDGDUWLDI-UHFFFAOYSA-N
XLogP1.92
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 140900426) is 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCCCN(C)C)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is AKGZKJDGDUWLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F3N6O/c1-13-11-16(23-9-4-5-10-28(2)3)26-17(24-13)27-18(29)25-15-8-6-7-14(12-15)19(20,21)22/h13-17,23-24,26H,4-12H2,1-3H3,(H2,25,27,29).
What are the key properties of 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 422.54 g/mol, XLogP of 1.92, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).