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Chemical ID: 5895546

CCCCC(CC)C(=O)Nc1ccc(c(c1)C(=O)N(CC)CC)N2CCN(CC2)c3ccccc3OC

Chemical ID:

5895546

Name [?]:

N-[3-(diethylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-phenyl]-2-ethyl-hexanamide

SMILES [?]:

CCCCC(CC)C(=O)Nc1ccc(c(c1)C(=O)N(CC)CC)N2CCN(CC2)c3ccccc3OC

InChi [?]:

InChI=1/C30H44N4O3/c1-6-10-13-23(7-2)29(35)31-24-16-17-26(25(22-24)30(36)32(8-3)9-4)33-18-20-34(21-19-33)27-14-11-12-15-28(27)37-5/h11-12,14-17,22-23H,6-10,13,18-21H2,1-5H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,7,21,23,37,2,6,20,22,3,32,33,4,31,34,12,13,25,29,26,28,16,5,11,15,14,30,35,8,17,10,19,24,27,9,18,36/E:(3,4)(8,9)(18,19)(20,21)/rA:37cCCCCCCCCONCCCCCCCONCCCCNCCNCCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;s19;s20;s19;s22;s14;s24;s25;s26;s27;s24s28;s27;s30;d31;s32;d33;d30s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₄₄N₄O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	14.0962
Area:	802.684
Solvation:	-5.97085
Coulombic:	-58.4889

Bond Count [?]

All:	39
Single:	31
Double:	8
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	508.696
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.43
LogP (Chemaxon):	5.94

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value