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

C20H33F3N6O2 — CID 166969835

IUPAC1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCN1C(NCCCN(C)C)CCNC1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H33F3N6O2/c1-4-13-29-17(24-11-5-14-28(2)3)10-12-25-18(29)27-19(30)26-15-6-8-16(9-7-15)31-20(21,22)23/h6-9,17-18,24-25H,4-5,10-14H2,1-3H3,(H2,26,27,30)
InChIKeyJSXSUXUJANTYCO-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.56
Rot. Bonds10

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

1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 166969835) has the molecular formula C20H33F3N6O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID166969835
Molecular FormulaC20H33F3N6O2
Molecular Weight446.52 g/mol
Exact Mass446.26
IUPAC Name1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCN1C(NCCCN(C)C)CCNC1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H33F3N6O2/c1-4-13-29-17(24-11-5-14-28(2)3)10-12-25-18(29)27-19(30)26-15-6-8-16(9-7-15)31-20(21,22)23/h6-9,17-18,24-25H,4-5,10-14H2,1-3H3,(H2,26,27,30)
InChIKeyJSXSUXUJANTYCO-UHFFFAOYSA-N
XLogP2.56
TPSA80.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 134297564
1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696
1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 145147122
1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 70829829
1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68950094
1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451221
1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134297558
1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145146988
1-[1-(3-hydroxypropylsulfanyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475075
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 111976217
(2S)-2-(4-propylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9390700

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 166969835) is 1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CCCN1C(NCCCN(C)C)CCNC1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is JSXSUXUJANTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N6O2/c1-4-13-29-17(24-11-5-14-28(2)3)10-12-25-18(29)27-19(30)26-15-6-8-16(9-7-15)31-20(21,22)23/h6-9,17-18,24-25H,4-5,10-14H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 446.52 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 166969835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).