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Chemical ID: 5856750

CCCOc1ccc(cc1)C=NNC(=O)C(C(C)C)NC(=O)c2cccc(c2)Cl

Chemical ID:

5856750

Name [?]:

3-chloro-N-[2-methyl-1-[(4-propoxyphenyl)methyleneaminocarbamoyl]propyl]-benzamide

SMILES [?]:

CCCOc1ccc(cc1)C=NNC(=O)C(C(C)C)NC(=O)c2cccc(c2)Cl

InChi [?]:

InChI=1/C22H26ClN3O3/c1-4-12-29-19-10-8-16(9-11-19)14-24-26-22(28)20(15(2)3)25-21(27)17-6-5-7-18(23)13-17/h5-11,13-15,20H,4,12H2,1-3H3,(H,25,27)(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,18,19,2,25,24,26,7,9,6,10,3,28,11,17,8,23,27,5,16,21,14,29,12,20,13,22,15,4/E:(2,3)(8,9)(10,11)/rA:29cCCCOCCCCCCCNNCOCCCCNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆ClN₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6947
Area:	661.196
Solvation:	-4.83525
Coulombic:	-50.496

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	415.913
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.66
LogP (Chemaxon):	4.65

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

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

Chemical Mix	Source	External ID	Descriptor	Value