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Chemical ID: 6914128

Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5

Chemical ID:

6914128

Name [?]:

3-[4-(2-morpholinoethoxy)-1-naphthyl]-1-[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]-urea

SMILES [?]:

Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5

InChi [?]:

InChI=1/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)

InChi Info:

AuxInfo=1/1/N:1,14,15,16,28,29,27,30,3,7,4,6,22,23,35,39,33,36,38,32,10,2,5,26,25,21,24,11,9,18,13,20,17,12,34,8,19,37,31/E:(2,3,4)(9,10)(11,12)(15,16)(18,19)/rA:39nCCCCCCCNCCCNCCCCNCONCCCCCCCCCCOCCNCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s28;s25d29;s24;s31;s32;s33;s34;s35;s36;s37;s34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₇N₅O₃
All Atoms:	76
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3307
Area:	810.412
Solvation:	-5.92966
Coulombic:	-61.1819

Bond Count [?]

All:	43
Single:	32
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	527.657
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.08
LogP (Chemaxon):	6.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value