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Chemical ID: 5178179

Chemical ID:

5178179

Name [?]:

3-[4-(cyclohexylmethyl)cyclohexyl]-1-(m-tolyl)urea

SMILES [?]:

Cc1cccc(c1)NC(=O)NC2CCC(CC2)CC3CCCCC3

InChi [?]:

InChI=1/C21H32N2O/c1-16-6-5-9-20(14-16)23-21(24)22-19-12-10-18(11-13-19)15-17-7-3-2-4-8-17/h5-6,9,14,17-19H,2-4,7-8,10-13,15H2,1H3,(H2,22,23,24)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,4,3,20,24,5,14,16,13,17,7,18,2,19,15,12,6,9,11,8,10/E:(3,4)(7,8)(10,11)(12,13)/rA:24nCCCCCCCNCONCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s15;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.5529
Area:	566.543
Solvation:	-1.61065
Coulombic:	-37.6834

Bond Count [?]

All:	26
Single:	22
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.492
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	6.7
LogP (Chemaxon):	5.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value