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Chemical ID: 5881058

CCCCCCc1ccc(cc1)C(=O)N(CCCC)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

Chemical ID:

5881058

Name [?]:

N-butyl-4-hexyl-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

CCCCCCc1ccc(cc1)C(=O)N(CCCC)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

InChi [?]:

InChI=1/C33H46N4O2/c1-7-9-11-12-16-26-18-20-27(21-19-26)32(39)36(22-10-8-2)24-31(38)34-30-23-29(33(4,5)6)35-37(30)28-17-14-13-15-25(28)3/h13-15,17-21,23H,7-12,16,22,24H2,1-6H3,(H,34,38)

InChi Info:

AuxInfo=1/1/N:1,19,35,37,38,39,2,18,3,17,4,5,32,31,33,6,30,8,12,9,11,16,25,20,34,7,10,29,26,24,21,13,36,23,27,15,28,22,14/E:(4,5,6)(18,19)(20,21)/rA:39nCCCCCCCCCCCCCONCCCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;s18;s15;s20;d21;s21;s23;d24;s25;d26;s24s27;s28;s29;d30;s31;d32;d29s33;s34;s26;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₄₆N₄O₂
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	17.9087
Area:	863.607
Solvation:	-3.68144
Coulombic:	-47.2617

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	16
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	530.744
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	8.58
LogP (Chemaxon):	8.32

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