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Chemical ID: 7022345

COc1cccc(c1)C=NNC(=O)C(CCCCNC(=O)c2ccccc2)N3CCCCC3

Chemical ID:

7022345

Name [?]:

N-[5-[(3-methoxyphenyl)methyleneaminocarbamoyl]-5-(1-piperidyl)pentyl]benzamide

SMILES [?]:

COc1cccc(c1)C=NNC(=O)C(CCCCNC(=O)c2ccccc2)N3CCCCC3

InChi [?]:

InChI=1/C26H34N4O3/c1-33-23-14-10-11-21(19-23)20-28-29-26(32)24(30-17-8-3-9-18-30)15-6-7-16-27-25(31)22-12-4-2-5-13-22/h2,4-5,10-14,19-20,24H,3,6-9,15-18H2,1H3,(H,27,31)(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,25,31,24,26,16,17,30,32,5,6,23,27,4,15,18,29,33,8,9,7,22,3,14,20,12,19,10,11,28,21,13,2/E:(4,5)(8,9)(12,13)(17,18)/rA:33cCOCCCCCCCNNCOCCCCCNCOCCCCCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;s11;d12;s12;s14;s15;s16;s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s14;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₄N₄O₃
All Atoms:	67
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2904
Area:	753.099
Solvation:	-6.53707
Coulombic:	-54.1485

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	450.573
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.97
LogP (Chemaxon):	3.55

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

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Chemical Mix	Source	External ID	Descriptor	Value