ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6664987

Chemical ID:

6664987

Name [?]:

1,1-dicyclohexyl-3-(2,4-dimethylphenyl)-urea

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)N(C2CCCCC2)C3CCCCC3

InChi [?]:

InChI=1/C21H32N2O/c1-16-13-14-20(17(2)15-16)22-21(24)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h13-15,18-19H,3-12H2,1-2H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,8,16,22,15,17,21,23,14,18,20,24,3,4,7,2,6,13,19,5,10,9,12,11/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/rA:24nCCCCCCCCNCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s12;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₂N₂O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7892
Area:	525.714
Solvation:	-1.3536
Coulombic:	-32.7913

Bond Count [?]

All:	26
Single:	22
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.492
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.38
LogP (Chemaxon):	5.05

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value