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Chemical ID: 6666810

CC(C)CC(C)NC(=O)Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)NC(C)CC(C)C

Chemical ID:

6666810

Name [?]:

1-(1,3-dimethylbutyl)-3-[4-[[4-(1,3-dimethylbutylcarbamoylamino)phenyl]methyl]phenyl]-urea

SMILES [?]:

CC(C)CC(C)NC(=O)Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)NC(C)CC(C)C

InChi [?]:

InChI=1/C27H40N4O2/c1-18(2)15-20(5)28-26(32)30-24-11-7-22(8-12-24)17-23-9-13-25(14-10-23)31-27(33)29-21(6)16-19(3)4/h7-14,18-21H,15-17H2,1-6H3,(H2,28,30,32)(H2,29,31,33)

InChi Info:

AuxInfo=1/1/N:1,3,32,33,6,29,13,15,19,23,12,16,20,22,4,30,17,2,31,5,28,14,18,11,21,8,25,7,27,10,24,9,26/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/gE:(1,2)/rA:33cCCCCCCNCONCCCCCCCCCCCCCNCONCCCCCC/rB:s1;s2;s2;s4;s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;s28;s28;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₀N₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	16.087
Area:	765.971
Solvation:	-3.06233
Coulombic:	-72.1968

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	14
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.632
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	5.99
LogP (Chemaxon):	6.63

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