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Chemical ID: 5902515

CC(CC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)Cl)CC(C)(C)C

Chemical ID:

5902515

Name [?]:

3-(4-chlorophenyl)-1-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]-urea

SMILES [?]:

CC(CC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)Cl)CC(C)(C)C

InChi [?]:

InChI=1/C26H35ClN4O2/c1-19(18-26(2,3)4)17-24(32)31-15-13-30(14-16-31)23-11-9-22(10-12-23)29-25(33)28-21-7-5-20(27)6-8-21/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,31,32,33,24,26,23,27,14,16,13,17,8,10,7,11,3,29,2,25,22,15,12,4,19,30,28,21,18,9,6,5,20/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:33cCCCCONCCNCCCCCCCCNCONCCCCCCClCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s2;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₅ClN₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	14.5306
Area:	732.595
Solvation:	-3.78431
Coulombic:	-57.962

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	471.035
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	6.33
LogP (Chemaxon):	6.3

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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