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Chemical ID: 3967871

CCOc1cc(ccc1C(=O)O)CC(=O)NC(CC(C)C)c2ccccc2N3CCCCC3

Chemical ID:

3967871

Name [?]:

2-ethoxy-4-[[3-methyl-1-[2-(1-piperidyl)phenyl]-butyl]carbamoylmethyl]benzoic acid

SMILES [?]:

CCOc1cc(ccc1C(=O)O)CC(=O)NC(CC(C)C)c2ccccc2N3CCCCC3

InChi [?]:

InChI=1/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,20,21,2,31,24,25,30,32,23,26,7,8,29,33,18,5,13,19,6,22,9,17,27,4,14,10,16,28,15,11,12,3/E:(2,3)(8,9)(14,15)(31,32)/rA:33cCCOCCCCCCCOOCCONCCCCCCCCCCCNCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s6;s13;d14;s14;s16;s17;s18;s19;s19;s17;s22;d23;s24;d25;d22s26;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₆N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.117
Area:	697.55
Solvation:	-5.32176
Coulombic:	-62.5733

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.586
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.94
LogP (Chemaxon):	3.26

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value