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Chemical ID: 6317046

COc1ccccc1CN(CCN2CCOCC2)C(=O)Nc3ccc(cc3)Cl

Chemical ID:

6317046

Name [?]:

3-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholinoethyl)urea

SMILES [?]:

COc1ccccc1CN(CCN2CCOCC2)C(=O)Nc3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H26ClN3O3/c1-27-20-5-3-2-4-17(20)16-25(11-10-24-12-14-28-15-13-24)21(26)23-19-8-6-18(22)7-9-19/h2-9H,10-16H2,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,24,26,23,27,12,11,14,18,15,17,9,8,25,22,3,19,28,21,13,10,20,2,16/E:(6,7)(8,9)(12,13)(14,15)/rA:28nCOCCCCCCCNCCNCCOCCCONCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s10;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆ClN₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7183
Area:	612.859
Solvation:	-4.6032
Coulombic:	-52.4599

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	403.902
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.76
LogP (Chemaxon):	3.27

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