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Chemical ID: 5874148

CC(C)CN(CCC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3)C(=O)Nc4ccc(cc4)OC

Chemical ID:

5874148

Name [?]:

1-[2-(4-benzhydrylpiperazin-1-yl)carbonylethyl]-1-isobutyl-3-(4-methoxyphenyl)-urea

SMILES [?]:

CC(C)CN(CCC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3)C(=O)Nc4ccc(cc4)OC

InChi [?]:

InChI=1/C32H40N4O3/c1-25(2)24-36(32(38)33-28-14-16-29(39-3)17-15-28)19-18-30(37)34-20-22-35(23-21-34)31(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,25,31H,18-24H2,1-3H3,(H,33,38)

InChi Info:

AuxInfo=1/1/N:1,3,39,20,26,19,21,25,27,18,22,24,28,33,37,34,36,7,6,11,15,12,14,4,2,17,23,32,35,8,16,29,31,10,13,5,9,30,38/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)(22,23)(26,27)/rA:39nCCCCNCCCONCCNCCCCCCCCCCCCCCCCONCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s16;s23;d24;s25;d26;d23s27;s5;d29;s29;s31;s32;d33;s34;d35;d32s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₄₀N₄O₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	15.4217
Area:	823.71
Solvation:	-5.17102
Coulombic:	-61.6044

Bond Count [?]

All:	42
Single:	31
Double:	11
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	528.685
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.45
LogP (Chemaxon):	5.33

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