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Chemical ID: 5888708

CCC(c1ccccc1)C(=O)Nc2ccc(c(c2)C(=O)NCC(C)C)N3CCC(CC3)Cc4ccccc4

Chemical ID:

5888708

Name [?]:

2-(4-benzyl-1-piperidyl)-N-isobutyl-5-(2-phenylbutanoylamino)benzamide

SMILES [?]:

CCC(c1ccccc1)C(=O)Nc2ccc(c(c2)C(=O)NCC(C)C)N3CCC(CC3)Cc4ccccc4

InChi [?]:

InChI=1/C33H41N3O2/c1-4-29(27-13-9-6-10-14-27)33(38)35-28-15-16-31(30(22-28)32(37)34-23-24(2)3)36-19-17-26(18-20-36)21-25-11-7-5-8-12-25/h5-16,22,24,26,29H,4,17-21,23H2,1-3H3,(H,34,37)(H,35,38)

InChi Info:

AuxInfo=1/1/N:1,24,25,2,36,7,35,37,6,8,34,38,5,9,14,15,28,30,27,31,32,18,22,23,33,29,4,13,3,17,16,19,10,21,12,26,20,11/E:(2,3)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/rA:38cCCCCCCCCCCONCCCCCCCONCCCCNCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;s23;s23;s16;s26;s27;s28;s29;s26s30;s29;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₄₁N₃O₂
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	16.1797
Area:	814.345
Solvation:	-4.17893
Coulombic:	-52.0572

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	511.698
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	7.1
LogP (Chemaxon):	7.22

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